Ab initiomolecular orbital calculations of transition metal complexes
- 1 March 1972
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 23 (3) , 449-456
- https://doi.org/10.1080/00268977200100461
Abstract
The bonding in Ni(CN)4 2- and Ni(C5H5)NO is discussed by means of all-electron ab initio SCF-MO calculations. In the square-planar cyanide the metal-carbon bonds are predominantly of σ character, whilst in Ni(C5H5)NO the Ni-NO bond is of π character and the Ni-C5H5 bond mainly ionic. The mode of co-ordination of the ligands CO, NO, CN- and C5H5 is compared.Keywords
This publication has 6 references indexed in Scilit:
- Ab initiomolecular orbital calculations of transition metal complexesMolecular Physics, 1971
- Small Gaussian Expansions of Atomic OrbitalsThe Journal of Chemical Physics, 1969
- Electronic structures of square-planar complexesJournal of the American Chemical Society, 1968
- Atomic electron populations by molecular orbital theorySymposia of the Faraday Society, 1968
- Atomic Screening Constants from SCF FunctionsThe Journal of Chemical Physics, 1963
- Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. I. Inner-Shell, 3d and 4s Atomic OrbitalsThe Journal of Chemical Physics, 1962