Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches
The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3)...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Bais, Abdul [verfasserIn] Ashraf, Zaman [verfasserIn] Tahir, Muhammad Nawaz [verfasserIn] Perveen, Fouzia [verfasserIn] abbas, Mujahid [verfasserIn] Ahmed, Imtiaz [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2018 |
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| Schlagwörter: |
Thermogravimetry (TG) and differential scanning calorimetry (DSC) |
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| Übergeordnetes Werk: |
Enthalten in: Journal of molecular structure - New York, NY [u.a.] : Elsevier, 1967, 1177, Seite 1-8 |
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| Übergeordnetes Werk: |
volume:1177 ; pages:1-8 |
| DOI / URN: |
10.1016/j.molstruc.2018.09.012 |
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| Katalog-ID: |
ELV001008323 |
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| 245 | 1 | 0 | |a Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches |
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| 520 | |a The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. | ||
| 650 | 4 | |a Polycatenar liquid crystal | |
| 650 | 4 | |a Structural characterization | |
| 650 | 4 | |a Single-crystal X-ray | |
| 650 | 4 | |a Thermogravimetry (TG) and differential scanning calorimetry (DSC) | |
| 700 | 1 | |a Ashraf, Zaman |e verfasserin |0 (orcid)0000-0002-6620-9080 |4 aut | |
| 700 | 1 | |a Tahir, Muhammad Nawaz |e verfasserin |4 aut | |
| 700 | 1 | |a Perveen, Fouzia |e verfasserin |4 aut | |
| 700 | 1 | |a abbas, Mujahid |e verfasserin |4 aut | |
| 700 | 1 | |a Ahmed, Imtiaz |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Journal of molecular structure |d New York, NY [u.a.] : Elsevier, 1967 |g 1177, Seite 1-8 |h Online-Ressource |w (DE-627)302469745 |w (DE-600)1491504-2 |w (DE-576)255266626 |x 0022-2860 |7 nnns |
| 773 | 1 | 8 | |g volume:1177 |g pages:1-8 |
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10.1016/j.molstruc.2018.09.012 doi (DE-627)ELV001008323 (ELSEVIER)S0022-2860(18)31094-9 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Bais, Abdul verfasserin aut Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. Polycatenar liquid crystal Structural characterization Single-crystal X-ray Thermogravimetry (TG) and differential scanning calorimetry (DSC) Ashraf, Zaman verfasserin (orcid)0000-0002-6620-9080 aut Tahir, Muhammad Nawaz verfasserin aut Perveen, Fouzia verfasserin aut abbas, Mujahid verfasserin aut Ahmed, Imtiaz verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1177, Seite 1-8 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1177 pages:1-8 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1177 1-8 |
| spelling |
10.1016/j.molstruc.2018.09.012 doi (DE-627)ELV001008323 (ELSEVIER)S0022-2860(18)31094-9 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Bais, Abdul verfasserin aut Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. Polycatenar liquid crystal Structural characterization Single-crystal X-ray Thermogravimetry (TG) and differential scanning calorimetry (DSC) Ashraf, Zaman verfasserin (orcid)0000-0002-6620-9080 aut Tahir, Muhammad Nawaz verfasserin aut Perveen, Fouzia verfasserin aut abbas, Mujahid verfasserin aut Ahmed, Imtiaz verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1177, Seite 1-8 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1177 pages:1-8 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1177 1-8 |
| allfields_unstemmed |
10.1016/j.molstruc.2018.09.012 doi (DE-627)ELV001008323 (ELSEVIER)S0022-2860(18)31094-9 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Bais, Abdul verfasserin aut Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. Polycatenar liquid crystal Structural characterization Single-crystal X-ray Thermogravimetry (TG) and differential scanning calorimetry (DSC) Ashraf, Zaman verfasserin (orcid)0000-0002-6620-9080 aut Tahir, Muhammad Nawaz verfasserin aut Perveen, Fouzia verfasserin aut abbas, Mujahid verfasserin aut Ahmed, Imtiaz verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1177, Seite 1-8 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1177 pages:1-8 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1177 1-8 |
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10.1016/j.molstruc.2018.09.012 doi (DE-627)ELV001008323 (ELSEVIER)S0022-2860(18)31094-9 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Bais, Abdul verfasserin aut Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. Polycatenar liquid crystal Structural characterization Single-crystal X-ray Thermogravimetry (TG) and differential scanning calorimetry (DSC) Ashraf, Zaman verfasserin (orcid)0000-0002-6620-9080 aut Tahir, Muhammad Nawaz verfasserin aut Perveen, Fouzia verfasserin aut abbas, Mujahid verfasserin aut Ahmed, Imtiaz verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1177, Seite 1-8 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1177 pages:1-8 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1177 1-8 |
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10.1016/j.molstruc.2018.09.012 doi (DE-627)ELV001008323 (ELSEVIER)S0022-2860(18)31094-9 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Bais, Abdul verfasserin aut Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. Polycatenar liquid crystal Structural characterization Single-crystal X-ray Thermogravimetry (TG) and differential scanning calorimetry (DSC) Ashraf, Zaman verfasserin (orcid)0000-0002-6620-9080 aut Tahir, Muhammad Nawaz verfasserin aut Perveen, Fouzia verfasserin aut abbas, Mujahid verfasserin aut Ahmed, Imtiaz verfasserin aut Enthalten in Journal of molecular structure New York, NY [u.a.] : Elsevier, 1967 1177, Seite 1-8 Online-Ressource (DE-627)302469745 (DE-600)1491504-2 (DE-576)255266626 0022-2860 nnns volume:1177 pages:1-8 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 1177 1-8 |
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Enthalten in Journal of molecular structure 1177, Seite 1-8 volume:1177 pages:1-8 |
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Polycatenar liquid crystal Structural characterization Single-crystal X-ray Thermogravimetry (TG) and differential scanning calorimetry (DSC) |
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Bais, Abdul @@aut@@ Ashraf, Zaman @@aut@@ Tahir, Muhammad Nawaz @@aut@@ Perveen, Fouzia @@aut@@ abbas, Mujahid @@aut@@ Ahmed, Imtiaz @@aut@@ |
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The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. 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Bais, Abdul |
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Bais, Abdul ddc 540 bkl 35.00 misc Polycatenar liquid crystal misc Structural characterization misc Single-crystal X-ray misc Thermogravimetry (TG) and differential scanning calorimetry (DSC) Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches |
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540 DE-600 35.00 bkl Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches Polycatenar liquid crystal Structural characterization Single-crystal X-ray Thermogravimetry (TG) and differential scanning calorimetry (DSC) |
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Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches |
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Bais, Abdul Ashraf, Zaman Tahir, Muhammad Nawaz Perveen, Fouzia abbas, Mujahid Ahmed, Imtiaz |
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synthesis, single crystal x-ray structure and thermal analysis of a novel polycatenar liquid crystal: theoretical and experimental approaches |
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Synthesis, single crystal X-ray structure and thermal analysis of a novel polycatenar liquid crystal: Theoretical and experimental approaches |
| abstract |
The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. |
| abstractGer |
The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. |
| abstract_unstemmed |
The title polycatenar liquid crystal benzene-1,4-diylbis(3,5-dibutoxybenzoate) (6) was synthesized efficiently. The 3,5-dihydroxy benzoic acid (1) was first converted into corresponding methyl ester (2) which upon alkylation with butyl bromide furnished compound (3). The hydrolysis of the ester (3) results in the formation of 3,5-dibutyloxy benzoic acid (4). The Steglich esterification of 3,5-dibutyloxy benzoic acid (4) with hydroquinone (5) in the presence of coupling agents DCC/DMAP gave the title polycatenar liquid crystal (6). The chemical structure of the title compound was ascertained by spectral data and single-crystals X-ray diffraction analysis. The single-crystal XRD analysis revealed that the space group of crystal as P 1 ¯ with triclinic crystal system. FT-IR showed a prominent peak for carbonyl functionality of ester at 1731 cm−1. The signals in the 1H-NMR and 13C-NMR spectra were also in the acceptable region. The thermogravimetry analysis (TGA) of compound (6) showed that the decomposition was taken place in one step. A weight loss of 96% occurred between 300 and 412 °C. A single endothermic peak was found in differential scanning calorimetry (DSC) thermogram in the forward scan with an enthalpy of transition as −208.82 mJ. Computational investigations were performed at B3LYP/6-31G(d,p) level of theory to support experimental findings. Theoretically calculated infra-red (IR) spectra were in close agreement with the experimental one. EHOMO and ELUMOvalues for compound (6) were found to be −5.876eV and −1.589eV respectively whereas band gap (ΔE) was found to be −4.287 eV. Molecular electrostatic potential analysis showed thatnegativepotential is concentrated on oxygen (red), hence rendering nucleophilic character to oxygen atom. A positive potential is concentrated on C and H atoms revealing their electrophilic nature in a chemical reaction. |
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