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Electronic structure of transition‐metal complexes. I. Parametrization for CNDO /2 method
Author(s) -
Kai Eiko,
Nishimoto Kichisuke
Publication year - 1980
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.560180210
Subject(s) - cndo/2 , parametrization (atmospheric modeling) , chemistry , ligand (biochemistry) , metal , transition metal , hexa , binding energy , crystallography , inorganic chemistry , molecule , atomic physics , physics , catalysis , quantum mechanics , organic chemistry , biochemistry , receptor , radiative transfer
A new parameterization for the first transition metal has been proposed in the framework of CNDO /2 method. We carried out CNDO /2 calculation of hexamine complexes [ M (NH 3 ) 6 ] 2+ and hexa‐aquo complexes [ M (OH 2 ) 6 ] 2+ in the high spin state where M = Mn, Fe, Co, Ni, and Cu, using new parameters. It is shown that the calculated order of binding energy is Mn L < Fe L < Co L < Ni L ≈ Cu L (where L means the ligand), and is in good agreement with experiment. We discussed how the orbital nodes affect the nature of bonding between metal and ligand.