Normal mode analysis of alkenes by the consistent force field

doi:10.1016/0022-2852(74)90053-8

Journal of Molecular Spectroscopy

Volume 51, Issue 2, May 1974, Pages 261-272

https://doi.org/10.1016/0022-2852(74)90053-8 Get rights and content

Abstract

A consistent force field for the simultaneous analysis of vibrational frequencies, conformations and thermodynamic properties of alkenes is applied to the normal mode analysis of cis- and trans-2-butene, 1,2-dimethyl-cyclopentene, cyclohexene, trans,trans,trans-1,5,9-cyclododecatriene, 1,4-cyclohexadiene, and cyclopentene. Special attention is given to the torsional modes of the 2-butenes and to the bending modes of the HCCH group. A number of reassignments are suggested. The simultaneous vibrational analysis of strained and unstrained molecules is achieved by considering nonbonded interactions and their influence on equilibrium conformations and vibrational modes.

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¹: Present address: Abteilung f. Chemie, Rhur-Universität, D 463 Bochum-Querenburg, Germany.

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Normal mode analysis of alkenes by the consistent force field

Abstract

Spectrochim. Acta

Spectrochim. Acta

Spectrochim. Acta

J. Mol. Spectrosc.

Spectrochim. Acta

Chem. Phys. Lett.

J. Chem. Phys.

J. Chem. Phys.

J. Am. Chem. Soc.