DOI: 10.1063/1.1701542. Valence-Bond Calculations of Triplet-State Energies and Spin Densities of Unsaturated Organic Molecules

Valence-Bond Calculations of Triplet-State Energies and Spin Densities of Unsaturated Organic Molecules

10.1063/1.1701542

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A theoretical study of triplet-state organic molecules is given by means of the semiempirical valence-bond (VB) method. Triplet-state energies and spin densities are calculated by means of a VB bond-diagram method with integral parameters from studies of ground-state and spin-dependent properties. For the two- to eight-carbon polyenes reasonable agreement is obtained between the calculated ground to lowest triplet-state energy separations and the experimental absorption maxima. It is found that a reversal of the polyene single and double bond lengths significantly lowers the triplet-state energy because of effective correlation which tends to concentrate the positive spin density on the terminal carbons. A discussion is given of the various factors which influence dihedral twisting in the polyenes.

Bibliography

Barfield, M. (1967). Valence-Bond Calculations of Triplet-State Energies and Spin Densities of Unsaturated Organic Molecules. The Journal of Chemical Physics, 47(10), 3831â3836.

Authors 1

Michael Barfield (first)

References 42 Referenced 17

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Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:57 a.m.)
Deposited	2 years, 2 months ago (June 21, 2023, 2:13 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 11:01 p.m.)
Issued	57 years, 9 months ago (Nov. 15, 1967)
Published	57 years, 9 months ago (Nov. 15, 1967)
Published Online	21 years, 3 months ago (May 3, 2004)
Published Print	57 years, 9 months ago (Nov. 15, 1967)

Funders 0

None

BibTeX

@article{Barfield_1967, title={Valence-Bond Calculations of Triplet-State Energies and Spin Densities of Unsaturated Organic Molecules}, volume={47}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1701542}, DOI={10.1063/1.1701542}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Barfield, Michael}, year={1967}, month=nov, pages={3831–3836} }

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