Electronic structure of transition-metal complexes. I. Parametrization for CNDO/2 method

✍ Scribed by Eiko Kai; Kichisuke Nishimoto

• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 262 KB
• Volume: 18
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560180210

✦ Synopsis

Abstract

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.