nderstanding the Fe-CO bond through the electronic structure of Fem+(CO)(6-n)L-n, m=2, 3, n=0-3, L = Cl-, Br-, H2O or NH

Autor(es)

Pelegrini, M. ^{[1, 2]} ; Galembeck, Sergio E. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, BR-14040901 Ribeirao Preto, SP - Brazil

^[2] Acad Forca Aerea, Div Ensino, BR-13643000 Pirassununga, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Molecular Modeling; v. 27, n. 5 MAY 2021.
• Citações Web of Science: 0

Resumo

Carbon monoxide (CO) exerts various protective effects on the body. Drugs known as CORMs (CO-releasing molecules) can continuously release small doses of CO into diseased tissues and cells. Transition metals interact strongly with the carbonyl group, and coordination compounds bearing carbonyl groups are a promising class of CORMs. This study investigates the octahedral coordination of Fe2+ and Fe3+ compounds with carbonyl groups (to give Fen+{[}CO](6)) and subsequent substitutions with Cl-, Br-, NH3, and H2O, to understand how these ligands interfere in the M-CO bond. The geometry optimization calculations were performed with the methods BP86 and B3LYP and the atomic basis set def2-TZVP. The molecular orbitals and the properties derived from the electronic density based on QTAIM were analyzed. Coordination with ligands increased the influence of the metal atomic basin on the Fe-C bond, especially for the Fe2+ compounds, and the Cl- and Br- ligands led to lower local ionization energies at the Fe-C bonds. Trans effects were also observed in the QTAIM real functions: Fe-C bond distances were shorter when C was in trans position to a ligand. (AU)

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