Application of SINDO1 to organo‐transition metal compounds
- 1 January 1992
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 13 (1) , 93-101
- https://doi.org/10.1002/jcc.540130112
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.Keywords
This publication has 64 references indexed in Scilit:
- The large range of chromium-chromium quadruple bond distances: structural and theoretical analysisJournal of the American Chemical Society, 1990
- Theoretical studies of bridging-ligand effects in quadruply bonded dichromium(II) compounds. 3. The first complete geometry optimizations of transition-metal dimer complexesJournal of the American Chemical Society, 1989
- Geometry optimization of organometallic complexes: A study of basis setsInternational Journal of Quantum Chemistry, 1987
- Dynamic, static, and theoretical electron deformation density for binuclear transition-metal complexes: dicobalt hexacarbonyl acetyleneInorganic Chemistry, 1986
- Structure of dichromium tetraacetate by gas-phase electron diffractionJournal of the American Chemical Society, 1985
- Molecular structure of the gaseous metal carbonyl hydrides of manganese, iron, and cobaltJournal of the American Chemical Society, 1977
- A theoretical study of the electronic structure of ferrocene and ferricinium: Application to Mössbauer isomer shifts, ionization potentials, and conformationThe Journal of Chemical Physics, 1976
- Metal-metal multiple bonds in organometallic compounds. I. (Di-tert-butylacetylene)hexacarbonyldiiron and -dicobaltJournal of the American Chemical Society, 1976
- Synthesis and X-ray structure of tri-µ-carbonyl-bis-(1,2-diphenyl-3,4-di-t-butylcyclobutadiene)di-ironJournal of the Chemical Society, Chemical Communications, 1974
- The crystal structure of cyclopentadienyl manganese tricarbonyl, C5H5Mn(CO)3Acta Crystallographica, 1963