Advanced search
Start date
Betweenand
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

Full text
Author(s):
Pelegrini, M. [1, 2] ; Galembeck, Sergio E. [1]
Total Authors: 2
Affiliation:
[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
Total Affiliations: 2
Document type: Journal article
Source: Journal of Molecular Modeling; v. 27, n. 5 MAY 2021.
Web of Science Citations: 0
Abstract

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)

FAPESP's process: 17/04856-8 - Intra and intermolecular interactions in cyclophanes
Grantee:Sergio Emanuel Galembeck
Support type: Regular Research Grants
FAPESP's process: 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site
Grantee:Sergio Emanuel Galembeck
Support type: Regular Research Grants
FAPESP's process: 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation
Grantee:Norberto Peporine Lopes
Support type: BIOTA-FAPESP Program - Thematic Grants
FAPESP's process: 12/50666-2 - Theoretical study of interaction and reactivity of hydrazine and derivatives with platinum clusters
Grantee:Marina Pelegrini
Support type: Regular Research Grants