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Application of SINDO1 to organo-transition metal compounds

✍ Scribed by Jian Li; Karl Jug

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
833 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The recently extended SINDO1 method is used to study geometries, electronic structures, and chemical bonding of transition metal organometallic compounds. The optimized distances and angles between metal atoms and organic ligands are in fair agreement with experimental data and are comparable to ab initio results. The comparison of orbital energies between the current method and ab initio methods shows that the method can give a correct description of electronic structure and bonding patterns of organometallic compounds. The method is also used to calculate atomic and bond valence, which are defined in terms of appropriate combinations of first‐order density matrix elements for molecules. The valence indices provide a straightforward and easy‐to‐interpret way to analyze the magnitude of metal‐carbon and metal‐metal bonds.

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