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 language | English |
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Pages (from-to) | 287-295 |
Number of pages | 9 |
Journal | Journal of Molecular Structure |
Volume | 328 |
DOIs | |
Publication status | Published - 1994 |
MoE publication type | A1 Journal article-refereed |