A DFT quantum mechanical study of 3-hydroxy-4-pyrone and 3-hydroxy-4-pyridinone based oxidovanadium(IV) complexes

• Tipo: Artigo em Revista Científica Internacional
• Data: 2011

Autores

Biernacki, K (Autor) Outra; Alexandre L. Magalhes (Autor) FCUP; Freire, C (Autor) FCUP; Maria Rangel (Autor) ICBAS

Revista

Título: Structural Chemistry

Vol. 22 Nº 3

Páginas: 697-706

ISSN: 1040-0400

Editora: Springer Nature

Indexação

ISI Web of Knowledge - 7 Citações

Scopus - 8 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

CORDIS: Ciências Físicas > Química > Química computacional

Outras Informações

ID Authenticus: P-002-R9X

DOI: 10.1007/s11224-011-9748-5

Abstract (EN): Oxidovanadium(IV) complexes have revealed interesting pharmacological properties which make them promising agents in the treatment of diabetes mellitus. A computational study of 17 complexes of oxidovanadium(IV) with 3-hydroxy-4-pyrone- and 3-hydroxy-4-pyridinone-based ligands was carried out at the density functional theory level. The geometry, electronic structure, and vibration modes at the metallic center were predicted, and their dependence on the nature of the ligand was evaluated. Slight distinctions between both classes of compounds were observed, namely the higher value of dipole moments and the smaller HOMO-LUMO energy gap for the 3-hydroxy-4-pyridinone-based complexes. The modes of vibration at the metallic coordination region do not vary significantly throughout the whole series, and a particular corrective scaling factor is proposed for the V=O stretching mode of this type of oxidovanadium(IV) complexes. The results presented here are of particular relevance since it was not yet possible to obtain X-ray diffraction data for the oxidovanadium(IV) complexes of 3-hydroxy-4-pyridinones, and also as the influence of the solvent, in particular the local interaction at the sixth coordination position, was considered.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 10