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Conformation and bonding of five‐ and six‐coordinate rhodium complexes from ARCANA
Author(s) -
Aldrich H. S.,
Mague J. T.,
Cusachs L. C.
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.560070730
Subject(s) - lability , rhodium , chemistry , planar , crystallography , metal , computational chemistry , stereochemistry , organic chemistry , catalysis , computer graphics (images) , computer science
Semiempirical LCAOMO calculations have been used to predict the conformation and bonding for fragments of large five‐ and six‐coordinate rhodium (HI) complexes, ARCANA calculations were used to investigate the planar rhodiacycle fragment, tetrakis(trifluoromethyl)rhodiacyclopentadiene. Results are in good agreement with experiment and show that observed asymmetric rhodiacycle conformations are due to electronic effects. The ARCANA calculations are effective in predicting ligand bonding and lability for large highly charged transition metal complexes.