Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks
In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Vikulova, Evgeniia S. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2020transfer abstract |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies - Ali, Imran ELSEVIER, 2017, New York, NY [u.a.] |
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| Übergeordnetes Werk: |
volume:1216 ; year:2020 ; day:15 ; month:09 ; pages:0 |
| Links: |
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| DOI / URN: |
10.1016/j.molstruc.2020.128341 |
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| 245 | 1 | 0 | |a Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks |
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| 520 | |a In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. | ||
| 520 | |a In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. | ||
| 650 | 7 | |a Copper (II) complexes |2 Elsevier | |
| 650 | 7 | |a Palladium (II) complexes |2 Elsevier | |
| 650 | 7 | |a Bimetallic complexes |2 Elsevier | |
| 650 | 7 | |a IR spectra |2 Elsevier | |
| 650 | 7 | |a DFT calculations |2 Elsevier | |
| 650 | 7 | |a Crystal structure |2 Elsevier | |
| 700 | 1 | |a Nikolaeva, Nataliya S. |4 oth | |
| 700 | 1 | |a Krasnov, Pavel O. |4 oth | |
| 700 | 1 | |a Sukhikh, Alexander A. |4 oth | |
| 700 | 1 | |a Smolentsev, Anton I. |4 oth | |
| 700 | 1 | |a Kovaleva, Evgenia A. |4 oth | |
| 700 | 1 | |a Morozova, Natalya B. |4 oth | |
| 700 | 1 | |a Basova, Tamara V. |4 oth | |
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10.1016/j.molstruc.2020.128341 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001022.pica (DE-627)ELV050447718 (ELSEVIER)S0022-2860(20)30666-9 DE-627 ger DE-627 rakwb eng 540 VZ 35.21 bkl Vikulova, Evgeniia S. verfasserin aut Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks 2020transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. Copper (II) complexes Elsevier Palladium (II) complexes Elsevier Bimetallic complexes Elsevier IR spectra Elsevier DFT calculations Elsevier Crystal structure Elsevier Nikolaeva, Nataliya S. oth Krasnov, Pavel O. oth Sukhikh, Alexander A. oth Smolentsev, Anton I. oth Kovaleva, Evgenia A. oth Morozova, Natalya B. oth Basova, Tamara V. oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1216 year:2020 day:15 month:09 pages:0 https://doi.org/10.1016/j.molstruc.2020.128341 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1216 2020 15 0915 0 |
| spelling |
10.1016/j.molstruc.2020.128341 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001022.pica (DE-627)ELV050447718 (ELSEVIER)S0022-2860(20)30666-9 DE-627 ger DE-627 rakwb eng 540 VZ 35.21 bkl Vikulova, Evgeniia S. verfasserin aut Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks 2020transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. Copper (II) complexes Elsevier Palladium (II) complexes Elsevier Bimetallic complexes Elsevier IR spectra Elsevier DFT calculations Elsevier Crystal structure Elsevier Nikolaeva, Nataliya S. oth Krasnov, Pavel O. oth Sukhikh, Alexander A. oth Smolentsev, Anton I. oth Kovaleva, Evgenia A. oth Morozova, Natalya B. oth Basova, Tamara V. oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1216 year:2020 day:15 month:09 pages:0 https://doi.org/10.1016/j.molstruc.2020.128341 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1216 2020 15 0915 0 |
| allfields_unstemmed |
10.1016/j.molstruc.2020.128341 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001022.pica (DE-627)ELV050447718 (ELSEVIER)S0022-2860(20)30666-9 DE-627 ger DE-627 rakwb eng 540 VZ 35.21 bkl Vikulova, Evgeniia S. verfasserin aut Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks 2020transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. Copper (II) complexes Elsevier Palladium (II) complexes Elsevier Bimetallic complexes Elsevier IR spectra Elsevier DFT calculations Elsevier Crystal structure Elsevier Nikolaeva, Nataliya S. oth Krasnov, Pavel O. oth Sukhikh, Alexander A. oth Smolentsev, Anton I. oth Kovaleva, Evgenia A. oth Morozova, Natalya B. oth Basova, Tamara V. oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1216 year:2020 day:15 month:09 pages:0 https://doi.org/10.1016/j.molstruc.2020.128341 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1216 2020 15 0915 0 |
| allfieldsGer |
10.1016/j.molstruc.2020.128341 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001022.pica (DE-627)ELV050447718 (ELSEVIER)S0022-2860(20)30666-9 DE-627 ger DE-627 rakwb eng 540 VZ 35.21 bkl Vikulova, Evgeniia S. verfasserin aut Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks 2020transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. Copper (II) complexes Elsevier Palladium (II) complexes Elsevier Bimetallic complexes Elsevier IR spectra Elsevier DFT calculations Elsevier Crystal structure Elsevier Nikolaeva, Nataliya S. oth Krasnov, Pavel O. oth Sukhikh, Alexander A. oth Smolentsev, Anton I. oth Kovaleva, Evgenia A. oth Morozova, Natalya B. oth Basova, Tamara V. oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1216 year:2020 day:15 month:09 pages:0 https://doi.org/10.1016/j.molstruc.2020.128341 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1216 2020 15 0915 0 |
| allfieldsSound |
10.1016/j.molstruc.2020.128341 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001022.pica (DE-627)ELV050447718 (ELSEVIER)S0022-2860(20)30666-9 DE-627 ger DE-627 rakwb eng 540 VZ 35.21 bkl Vikulova, Evgeniia S. verfasserin aut Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks 2020transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. Copper (II) complexes Elsevier Palladium (II) complexes Elsevier Bimetallic complexes Elsevier IR spectra Elsevier DFT calculations Elsevier Crystal structure Elsevier Nikolaeva, Nataliya S. oth Krasnov, Pavel O. oth Sukhikh, Alexander A. oth Smolentsev, Anton I. oth Kovaleva, Evgenia A. oth Morozova, Natalya B. oth Basova, Tamara V. oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1216 year:2020 day:15 month:09 pages:0 https://doi.org/10.1016/j.molstruc.2020.128341 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1216 2020 15 0915 0 |
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synthesis, structural, vibrational and dft investigation of new binuclear molecular pd–cu and cu–cu complexes formed by schiff base and hexafluoroacetylacetonate building blocks |
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Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks |
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In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. |
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In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. |
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In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated. |
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Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks |
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