Mobile Bond Orders in Conjugated Systems
- 1 December 1958
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 29 (6) , 1215-1229
- https://doi.org/10.1063/1.1744701
Abstract
A comparative study is made of the following bond orders: MO bond orders of Coulson, MO bond orders of Mulliken, MO bond populations of Platt‐Ruedenberg‐Scherr, VB bond orders of Pauling. The comparison is carried through on the basis of theoretical derivations and on the basis of numerical calculations for a large number of molecules. The main results are: an accurate functional connection between the Coulson and Mulliken bond orders; the characterization of a new type of bond order based on bond populations, and related linearly to bond lengths; a MO expression for VB bond orders.Keywords
This publication has 9 references indexed in Scilit:
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IThe Journal of Chemical Physics, 1955
- Free-Electron Network Model for Conjugated Systems. V. Energies and Electron Distributions in the FE MO Model and in the LCAO MO ModelThe Journal of Chemical Physics, 1954
- Free-Electron Network Model for Conjugated Systems. II. Numerical CalculationsThe Journal of Chemical Physics, 1953
- Bond Lengths in Conjugated Molecules: The Present PositionProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1951
- On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and CrystalsThe Journal of Chemical Physics, 1950
- Quelques aspects de la théorie des orbitales moléculaires (suite et fin)Journal de Chimie Physique et de Physico-Chimie Biologique, 1949
- The electronic structure of some polyenes and aromatic molecules. VII. Bonds of fractional order by the molecular orbital methodProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1939
- Part I.—Homogeneous thermal reaction of hydrocarbons. The structure and energies of some hydrocarbon moleculesTransactions of the Faraday Society, 1939
- Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole MomentsThe Journal of Chemical Physics, 1935