Torsional potential for the "weak" C(sp2)-C(sp2) bond in butadiene, biphenyl and stryrene

Berit Mannfors (Corresponding Author), Lars-Olof Pietilä, K. Palmö

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Abstract

The transferability of the torsional potential of the C(sp2)-C(sp2) weak double bond in the molecular mechanics method was investigated using a set of simple model molecules: biphenyl, styrene, α-methylstyrene, cis-β-methylstyrene, 1,3-butadiene, isoprene, and 2,3-dimethylbutadiene. Individual torsional potentials for these molecules as well as different general potentials were derived. In the optimization of the torsional parameters, conformational energies from ab initio calculations at the Hartree-Fock level, and well-assigned torsional vibrational frequencies, were used.
Original languageEnglish
Pages (from-to)287-295
Number of pages9
JournalJournal of Molecular Structure
Volume328
DOIs
Publication statusPublished - 1994
MoE publication typeA1 Journal article-refereed

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