Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands
Solvent (methanol) coordinated vanadium(V) chalcogenido complexes bearing chlorido and methoxido ligands have been studied computationally by means of density functional (DFT) methods. The gas phase complexes were fully optimized using B3LYP/GEN functionals with 6-31+G⁎⁎ and LANL2DZ basis sets. The...
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Wiley
2017-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2017/6796321 |
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| author | Samuel Tetteh Ruphino Zugle |
| author_facet | Samuel Tetteh Ruphino Zugle |
| author_sort | Samuel Tetteh |
| collection | DOAJ |
| description | Solvent (methanol) coordinated vanadium(V) chalcogenido complexes bearing chlorido and methoxido ligands have been studied computationally by means of density functional (DFT) methods. The gas phase complexes were fully optimized using B3LYP/GEN functionals with 6-31+G⁎⁎ and LANL2DZ basis sets. The optimized complexes show distorted octahedral geometries around the central vanadium atom. The ligand pπ-vanadium dπ interactions were analyzed by natural bond order (NBO) and natural population analyses (NPA). These results show strong stabilization of the V=O bond as was further confirmed by the analyses of the frontier molecular orbitals (FMOs). Second-order perturbation analyses also revealed substantial delocalization of lone pair electrons from the oxido ligand into vacant non-Lewis (Rydberg) orbitals as compared to the sulfido and seleno analogues. These results show significant ligand-to-metal charge transfer (LMCT) interactions. Full interaction map (FIM) of the reference complex confirms hydrogen bond interactions involving the methanol (O-H) and the chlorido ligand. |
| format | Article |
| id | doaj-art-d74c6740f6924802aca750b24c2a9fb7 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
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| series | Journal of Chemistry |
| spelling | doaj-art-d74c6740f6924802aca750b24c2a9fb72025-02-03T01:27:40ZengWileyJournal of Chemistry2090-90632090-90712017-01-01201710.1155/2017/67963216796321Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido LigandsSamuel Tetteh0Ruphino Zugle1Chemistry Department, School of Physical Sciences, College of Agriculture and Natural Sciences, University of Cape Coast, Cape Coast, GhanaChemistry Department, School of Physical Sciences, College of Agriculture and Natural Sciences, University of Cape Coast, Cape Coast, GhanaSolvent (methanol) coordinated vanadium(V) chalcogenido complexes bearing chlorido and methoxido ligands have been studied computationally by means of density functional (DFT) methods. The gas phase complexes were fully optimized using B3LYP/GEN functionals with 6-31+G⁎⁎ and LANL2DZ basis sets. The optimized complexes show distorted octahedral geometries around the central vanadium atom. The ligand pπ-vanadium dπ interactions were analyzed by natural bond order (NBO) and natural population analyses (NPA). These results show strong stabilization of the V=O bond as was further confirmed by the analyses of the frontier molecular orbitals (FMOs). Second-order perturbation analyses also revealed substantial delocalization of lone pair electrons from the oxido ligand into vacant non-Lewis (Rydberg) orbitals as compared to the sulfido and seleno analogues. These results show significant ligand-to-metal charge transfer (LMCT) interactions. Full interaction map (FIM) of the reference complex confirms hydrogen bond interactions involving the methanol (O-H) and the chlorido ligand.http://dx.doi.org/10.1155/2017/6796321 |
| spellingShingle | Samuel Tetteh Ruphino Zugle Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands Journal of Chemistry |
| title | Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands |
| title_full | Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands |
| title_fullStr | Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands |
| title_full_unstemmed | Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands |
| title_short | Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands |
| title_sort | theoretical study of terminal vanadium v chalcogenido complexes bearing chlorido and methoxido ligands |
| url | http://dx.doi.org/10.1155/2017/6796321 |
| work_keys_str_mv | AT samueltetteh theoreticalstudyofterminalvanadiumvchalcogenidocomplexesbearingchloridoandmethoxidoligands AT ruphinozugle theoreticalstudyofterminalvanadiumvchalcogenidocomplexesbearingchloridoandmethoxidoligands |