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Semiempirical molecular orbital calculations on octahedral aquo complexes of transition metal ions: σ‐donor ability of water
Author(s) -
Bhattacharyya Sankar Prasad
Publication year - 1982
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.560210510
Subject(s) - cndo/2 , chemistry , metal k edge , metal l edge , octahedron , molecular orbital , molecule , transition metal , metal ions in aqueous solution , metal , ion , computational chemistry , amine gas treating , ligand (biochemistry) , crystallography , inorganic chemistry , organic chemistry , biochemistry , receptor , catalysis
A comparative analysis is carried out on the strengths of binding of a series of transition metal ions to a water molecule using CNDO type MO theory developed earlier. Comparative features of the energetics of metal–ligand bonds in aquo and amine complexes are also analyzed.