Ab initio analysis of the vibrational spectra of conformers of some branched alkanes

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Abstract

A scaled ab initio HF/6-31G force field has been optimized that provides an accurate description of normal mode frequencies and eigenvectors of branched alkanes. This force field reproduces 159 observed non-CH stretch bands of 10 conformers of 2-methylpropane, 2,2-dimethylpropane, 2-methylbutane, 2,2-dimethylbutane, and 3-methylpentane with an rms deviation of 6.1 cm-1. A number of modes have been reassigned based on this vibrational analysis. The force field serves as the basis for the development of a spectroscopically accurate molecular mechanics energy function for saturated hydrocarbon chains. (C) 2000 Elsevier Science B.V.

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Mirkin, N. G., & Krimm, S. (2000). Ab initio analysis of the vibrational spectra of conformers of some branched alkanes. Journal of Molecular Structure, 550551, 67–91. https://doi.org/10.1016/S0022-2860(00)00513-5

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