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Use of ab initio computational results and experimental frequencies to construct the internal rotational potential function for acrolein

par De Mare, George ;Panchenko, Yurii;Abramenkov, Alexander
Référence Journal of molecular structure, 160, 3-4, page (327-335)
Publication Publié, 1987

Article révisé par les pairs

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Résumé :

Ab initio optimizations of the complete acrolein molecular geometry accomplished using analytical gradient methods at the 6-31G* SCF level at ten points during rotation from the planar trans- to the planar cis-form (rotation about the single CC bond) are used to calculate the values of the Pitzer function F(φ), the coefficients of its Fourier expansion, and the coefficients in the potential energy expansion. The theoretical potential expansion coefficients are then adjusted using the experimental torsional frequencies and their overtones for the trans- and cis-forms of CH2CHCHO and CH2CHCDO. For the cis-conformer two different sets of experimental frequencies are employed. The dependence of the slope of the acrolein potential energy curve on the experimental frequency set used for the cis-rotamer is discussed. © 1990.