Abstract
| Original language | English |
|---|---|
| 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 |
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Torsional potential for the "weak" C(sp2)-C(sp2) bond in butadiene, biphenyl and stryrene. / Mannfors, Berit (Corresponding Author); Pietilä, Lars-Olof; Palmö, K.
In: Journal of Molecular Structure, Vol. 328, 1994, p. 287-295.Research output: Contribution to journal › Article › Scientific › peer-review
TY - JOUR
T1 - Torsional potential for the "weak" C(sp2)-C(sp2) bond in butadiene, biphenyl and stryrene
AU - Mannfors, Berit
AU - Pietilä, Lars-Olof
AU - Palmö, K.
PY - 1994
Y1 - 1994
N2 - 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.
AB - 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.
U2 - 10.1016/0022-2860(94)08389-4
DO - 10.1016/0022-2860(94)08389-4
M3 - Article
VL - 328
SP - 287
EP - 295
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
ER -