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A DV‐X α study on the electronic structures of cubane‐like iron‐sulfur cluster compounds
Author(s) -
Tang Huang,
Liu ChunWan
Publication year - 1990
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19900080102
Subject(s) - chemistry , cubane , cluster (spacecraft) , sulfur , crystallography , ligand (biochemistry) , electronic structure , computational chemistry , crystal structure , organic chemistry , biochemistry , receptor , computer science , programming language
Abstract The electronic structures of six cubane‐like cluster compounds of the type [Fe 4 S 4 L 4 ] n (L = SH, OH, and Cl, n =‐2 and −3; L=NO, n = 0 and −1) have been calculated by using DV‐X α method, and the bonding properties are discussed with emphasis on the ligand effect on cluster bonding. The comparisons of MO energies and cluster charge distributions with the experimental data are made, and the differences between the early studies and the present one are also briefly commented.