Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment
Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quant...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Volod’kin, A. A. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2011 |
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| Schlagwörter: |
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| Anmerkung: |
© Pleiades Publishing, Ltd. 2011 |
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| Übergeordnetes Werk: |
Enthalten in: Russian journal of physical chemistry - Moscow : MAIK Nauka, Interperiodica Publ., 2007, 5(2011), 5 vom: Okt., Seite 836-845 |
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| Übergeordnetes Werk: |
volume:5 ; year:2011 ; number:5 ; month:10 ; pages:836-845 |
| Links: |
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| DOI / URN: |
10.1134/S1990793111090235 |
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| Katalog-ID: |
SPR022575871 |
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| 100 | 1 | |a Volod’kin, A. A. |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment |
| 264 | 1 | |c 2011 | |
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| 500 | |a © Pleiades Publishing, Ltd. 2011 | ||
| 520 | |a Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. | ||
| 650 | 4 | |a quantum-chemical calculations |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a MOPAC 2009 |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a conformers |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a the binding energy |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a nuclear magnetic resonance and infrared spectroscopies |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a antioxidant |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a structure |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Zaikov, G. E. |4 aut | |
| 700 | 1 | |a Kurkovskaya, L. N. |4 aut | |
| 700 | 1 | |a Burlakova, E. B. |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Russian journal of physical chemistry |d Moscow : MAIK Nauka, Interperiodica Publ., 2007 |g 5(2011), 5 vom: Okt., Seite 836-845 |w (DE-627)688079938 |w (DE-600)2653166-5 |x 1990-7923 |7 nnns |
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10.1134/S1990793111090235 doi (DE-627)SPR022575871 (SPR)S1990793111090235-e DE-627 ger DE-627 rakwb eng Volod’kin, A. A. verfasserin aut Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Pleiades Publishing, Ltd. 2011 Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. quantum-chemical calculations (dpeaa)DE-He213 MOPAC 2009 (dpeaa)DE-He213 conformers (dpeaa)DE-He213 the binding energy (dpeaa)DE-He213 nuclear magnetic resonance and infrared spectroscopies (dpeaa)DE-He213 antioxidant (dpeaa)DE-He213 structure (dpeaa)DE-He213 Zaikov, G. E. aut Kurkovskaya, L. N. aut Burlakova, E. B. aut Enthalten in Russian journal of physical chemistry Moscow : MAIK Nauka, Interperiodica Publ., 2007 5(2011), 5 vom: Okt., Seite 836-845 (DE-627)688079938 (DE-600)2653166-5 1990-7923 nnns volume:5 year:2011 number:5 month:10 pages:836-845 https://dx.doi.org/10.1134/S1990793111090235 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2011 5 10 836-845 |
| spelling |
10.1134/S1990793111090235 doi (DE-627)SPR022575871 (SPR)S1990793111090235-e DE-627 ger DE-627 rakwb eng Volod’kin, A. A. verfasserin aut Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Pleiades Publishing, Ltd. 2011 Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. quantum-chemical calculations (dpeaa)DE-He213 MOPAC 2009 (dpeaa)DE-He213 conformers (dpeaa)DE-He213 the binding energy (dpeaa)DE-He213 nuclear magnetic resonance and infrared spectroscopies (dpeaa)DE-He213 antioxidant (dpeaa)DE-He213 structure (dpeaa)DE-He213 Zaikov, G. E. aut Kurkovskaya, L. N. aut Burlakova, E. B. aut Enthalten in Russian journal of physical chemistry Moscow : MAIK Nauka, Interperiodica Publ., 2007 5(2011), 5 vom: Okt., Seite 836-845 (DE-627)688079938 (DE-600)2653166-5 1990-7923 nnns volume:5 year:2011 number:5 month:10 pages:836-845 https://dx.doi.org/10.1134/S1990793111090235 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2011 5 10 836-845 |
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10.1134/S1990793111090235 doi (DE-627)SPR022575871 (SPR)S1990793111090235-e DE-627 ger DE-627 rakwb eng Volod’kin, A. A. verfasserin aut Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Pleiades Publishing, Ltd. 2011 Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. quantum-chemical calculations (dpeaa)DE-He213 MOPAC 2009 (dpeaa)DE-He213 conformers (dpeaa)DE-He213 the binding energy (dpeaa)DE-He213 nuclear magnetic resonance and infrared spectroscopies (dpeaa)DE-He213 antioxidant (dpeaa)DE-He213 structure (dpeaa)DE-He213 Zaikov, G. E. aut Kurkovskaya, L. N. aut Burlakova, E. B. aut Enthalten in Russian journal of physical chemistry Moscow : MAIK Nauka, Interperiodica Publ., 2007 5(2011), 5 vom: Okt., Seite 836-845 (DE-627)688079938 (DE-600)2653166-5 1990-7923 nnns volume:5 year:2011 number:5 month:10 pages:836-845 https://dx.doi.org/10.1134/S1990793111090235 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2011 5 10 836-845 |
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10.1134/S1990793111090235 doi (DE-627)SPR022575871 (SPR)S1990793111090235-e DE-627 ger DE-627 rakwb eng Volod’kin, A. A. verfasserin aut Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Pleiades Publishing, Ltd. 2011 Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. quantum-chemical calculations (dpeaa)DE-He213 MOPAC 2009 (dpeaa)DE-He213 conformers (dpeaa)DE-He213 the binding energy (dpeaa)DE-He213 nuclear magnetic resonance and infrared spectroscopies (dpeaa)DE-He213 antioxidant (dpeaa)DE-He213 structure (dpeaa)DE-He213 Zaikov, G. E. aut Kurkovskaya, L. N. aut Burlakova, E. B. aut Enthalten in Russian journal of physical chemistry Moscow : MAIK Nauka, Interperiodica Publ., 2007 5(2011), 5 vom: Okt., Seite 836-845 (DE-627)688079938 (DE-600)2653166-5 1990-7923 nnns volume:5 year:2011 number:5 month:10 pages:836-845 https://dx.doi.org/10.1134/S1990793111090235 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2011 5 10 836-845 |
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10.1134/S1990793111090235 doi (DE-627)SPR022575871 (SPR)S1990793111090235-e DE-627 ger DE-627 rakwb eng Volod’kin, A. A. verfasserin aut Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Pleiades Publishing, Ltd. 2011 Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. quantum-chemical calculations (dpeaa)DE-He213 MOPAC 2009 (dpeaa)DE-He213 conformers (dpeaa)DE-He213 the binding energy (dpeaa)DE-He213 nuclear magnetic resonance and infrared spectroscopies (dpeaa)DE-He213 antioxidant (dpeaa)DE-He213 structure (dpeaa)DE-He213 Zaikov, G. E. aut Kurkovskaya, L. N. aut Burlakova, E. B. aut Enthalten in Russian journal of physical chemistry Moscow : MAIK Nauka, Interperiodica Publ., 2007 5(2011), 5 vom: Okt., Seite 836-845 (DE-627)688079938 (DE-600)2653166-5 1990-7923 nnns volume:5 year:2011 number:5 month:10 pages:836-845 https://dx.doi.org/10.1134/S1990793111090235 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 5 2011 5 10 836-845 |
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Enthalten in Russian journal of physical chemistry 5(2011), 5 vom: Okt., Seite 836-845 volume:5 year:2011 number:5 month:10 pages:836-845 |
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Volod’kin, A. A. @@aut@@ Zaikov, G. E. @@aut@@ Kurkovskaya, L. N. @@aut@@ Burlakova, E. B. @@aut@@ |
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A.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2011</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© Pleiades Publishing, Ltd. 2011</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. 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Volod’kin, A. A. |
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Volod’kin, A. A. misc quantum-chemical calculations misc MOPAC 2009 misc conformers misc the binding energy misc nuclear magnetic resonance and infrared spectroscopies misc antioxidant misc structure Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment |
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Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment quantum-chemical calculations (dpeaa)DE-He213 MOPAC 2009 (dpeaa)DE-He213 conformers (dpeaa)DE-He213 the binding energy (dpeaa)DE-He213 nuclear magnetic resonance and infrared spectroscopies (dpeaa)DE-He213 antioxidant (dpeaa)DE-He213 structure (dpeaa)DE-He213 |
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misc quantum-chemical calculations misc MOPAC 2009 misc conformers misc the binding energy misc nuclear magnetic resonance and infrared spectroscopies misc antioxidant misc structure |
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Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment |
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Volod’kin, A. A. |
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use of pm6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment |
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Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment |
| abstract |
Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. © Pleiades Publishing, Ltd. 2011 |
| abstractGer |
Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. © Pleiades Publishing, Ltd. 2011 |
| abstract_unstemmed |
Abstract The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3′,5′-di-tert-butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D(OH) are calculated, and a linear dependence of the antioxidant activity on D(OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. © Pleiades Publishing, Ltd. 2011 |
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| title_short |
Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment |
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https://dx.doi.org/10.1134/S1990793111090235 |
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Zaikov, G. E. Kurkovskaya, L. N. Burlakova, E. B. |
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10.1134/S1990793111090235 |
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2024-07-03T13:46:56.641Z |
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|
| score |
7.401991 |