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Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide releasing properties
Author(s) -
Pathak Biswarup,
Majumdar D.,
Leszczynski Jerzy
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22148
Subject(s) - isodesmic reaction , chemistry , endothermic process , carbon monoxide , ligand (biochemistry) , electrophile , molecule , density functional theory , exothermic reaction , computational chemistry , transition metal , inorganic chemistry , organic chemistry , catalysis , adsorption , biochemistry , receptor
The structural and bonding characteristics of several CO‐releasing molecules have been investigated using density functional theories. Based on the nature of the physiological buffer compositions used in experiments, several isodesmic reactions involving chloride (Cl − ), hypophosphate (HPO 4 2− ), and nitrosyl (NO) ligands are set up to find out whether the ligand‐substituted products, which could have direct influence in CO releasing mechanism, are thermodynamically feasible. The isodesmic reactions involving the Cl − and HPO 4 2−ligands are exothermic whereas it is endothermic with the NO ligand. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009