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

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

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)

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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Molecular mechanics
Molecules
Styrene
Vibrational spectra
diphenyl
1,3-butadiene
vinyltoluene
isoprene

Cite this

Mannfors, Berit ; Pietilä, Lars-Olof ; Palmö, K. / Torsional potential for the "weak" C(sp2)-C(sp2) bond in butadiene, biphenyl and stryrene. In: Journal of Molecular Structure. 1994 ; Vol. 328. pp. 287-295.
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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.",
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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 journalArticleScientificpeer-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

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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

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