Planar Vibrations of Carbon Skeleton of Polyenes. II. A Hartree–Fock Molecular Orbital Calculation of the Stable Configuration and Vibrational Frequencies of Polyenes
- 15 July 1971
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 55 (2) , 827-833
- https://doi.org/10.1063/1.1676149
Abstract
The configuration of polyenes is studied in terms of the alternance (difference between bond lengths of alternating “single” and “double” bonds) and of the average elongations of all the bonds. A self-consistent calculation of energy allows for the determination of the stable configuration and of the vibration frequencies of the uniform modes, for alternated (cyclic) polyenes. The stability of the alternating configuration is reinforced by taking into account both exchange correlation effects and nuclear displacements, and a good agreement is obtained with the observed frequencies.Keywords
This publication has 19 references indexed in Scilit:
- Planar Vibrations of Carbon Skeleton of PolyenesThe Journal of Chemical Physics, 1969
- Correlation Effects of π Electrons. II. Low-Lying Excitations of Polycyclic HydrocarbonsThe Journal of Chemical Physics, 1969
- Localized Orbitals for Molecular Quantum Theory. I. The Hückel TheoryPhysical Review B, 1969
- The crystal structure of [18]annulene, I. X-ray studyActa Crystallographica, 1965
- Crystal structure analysis of β-caroteneActa Crystallographica, 1964
- A comparison of Urey Bradley and valence force-fields for chlorinated benzenesSpectrochimica Acta, 1964
- The alternation of bond lengths in large conjugated molecules. III. The cyclic polyenes C 18 H 18 , C 24 H 24 and C 30 H 30Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1960
- The alternation of bond lengths in long conjugated chain moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1959
- The force field, vibration frequencies, normal co-ordinates, infra-red and Raman intensities for benzenePhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1955
- The electronic structure of conjugated systems. Parts III and IVProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1948