Spectroscopically determined force fields for macromolecules. Part 3

Alkene chains

Berit Mannfors, T. Sundius, K. Palmö, Lars-Olof Pietilä, S. Krimm (Corresponding Author)

Research output: Contribution to journalArticleScientificpeer-review

17 Citations (Scopus)

Abstract

A spectroscopically determined force field (SDFF) has been obtained for hydrocarbon chains with olefinic unsaturation. The parametrization of this potential energy function was based on the SDFF transformation of ab initio structures and experimentally scaled force constants, which were optimized to assigned vibrational frequencies of ethene, propene, skew- and syn-1-butene, trans- and cis-2-butene, and isobutene. The Bell torsion coordinate was used to describe torsion about the C=C bond. In addition to good agreement with ab initio structures and energies, this SDFF gives an average rms error for non-CH stretch frequencies of the above molecules of 9.3 cm−1, with substantially correct reproduction of ab initio eigenvectors.

Original languageEnglish
Pages (from-to)49 - 75
Number of pages27
JournalJournal of Molecular Structure
Volume521
Issue number1-3
DOIs
Publication statusPublished - 2000
MoE publication typeA1 Journal article-refereed

Fingerprint

Alkenes
Macromolecules
Torsional stress
Potential energy functions
Vibrational spectra
Hydrocarbons
Eigenvalues and eigenfunctions
Molecules
ethylene
1-butene
propylene
2-butene
isobutylene

Keywords

  • Ab initio calculations
  • Double-bond torsion
  • Molecular mechanics
  • Normal modes
  • Olefinic molecules

Cite this

Mannfors, Berit ; Sundius, T. ; Palmö, K. ; Pietilä, Lars-Olof ; Krimm, S. / Spectroscopically determined force fields for macromolecules. Part 3 : Alkene chains. In: Journal of Molecular Structure. 2000 ; Vol. 521, No. 1-3. pp. 49 - 75.
@article{8a7978aca3bc4452a938dcb3d63914c0,
title = "Spectroscopically determined force fields for macromolecules. Part 3: Alkene chains",
abstract = "A spectroscopically determined force field (SDFF) has been obtained for hydrocarbon chains with olefinic unsaturation. The parametrization of this potential energy function was based on the SDFF transformation of ab initio structures and experimentally scaled force constants, which were optimized to assigned vibrational frequencies of ethene, propene, skew- and syn-1-butene, trans- and cis-2-butene, and isobutene. The Bell torsion coordinate was used to describe torsion about the C=C bond. In addition to good agreement with ab initio structures and energies, this SDFF gives an average rms error for non-CH stretch frequencies of the above molecules of 9.3 cm−1, with substantially correct reproduction of ab initio eigenvectors.",
keywords = "Ab initio calculations, Double-bond torsion, Molecular mechanics, Normal modes, Olefinic molecules",
author = "Berit Mannfors and T. Sundius and K. Palm{\"o} and Lars-Olof Pietil{\"a} and S. Krimm",
year = "2000",
doi = "10.1016/S0022-2860(99)00425-1",
language = "English",
volume = "521",
pages = "49 -- 75",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",
number = "1-3",

}

Spectroscopically determined force fields for macromolecules. Part 3 : Alkene chains. / Mannfors, Berit; Sundius, T.; Palmö, K.; Pietilä, Lars-Olof; Krimm, S. (Corresponding Author).

In: Journal of Molecular Structure, Vol. 521, No. 1-3, 2000, p. 49 - 75.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Spectroscopically determined force fields for macromolecules. Part 3

T2 - Alkene chains

AU - Mannfors, Berit

AU - Sundius, T.

AU - Palmö, K.

AU - Pietilä, Lars-Olof

AU - Krimm, S.

PY - 2000

Y1 - 2000

N2 - A spectroscopically determined force field (SDFF) has been obtained for hydrocarbon chains with olefinic unsaturation. The parametrization of this potential energy function was based on the SDFF transformation of ab initio structures and experimentally scaled force constants, which were optimized to assigned vibrational frequencies of ethene, propene, skew- and syn-1-butene, trans- and cis-2-butene, and isobutene. The Bell torsion coordinate was used to describe torsion about the C=C bond. In addition to good agreement with ab initio structures and energies, this SDFF gives an average rms error for non-CH stretch frequencies of the above molecules of 9.3 cm−1, with substantially correct reproduction of ab initio eigenvectors.

AB - A spectroscopically determined force field (SDFF) has been obtained for hydrocarbon chains with olefinic unsaturation. The parametrization of this potential energy function was based on the SDFF transformation of ab initio structures and experimentally scaled force constants, which were optimized to assigned vibrational frequencies of ethene, propene, skew- and syn-1-butene, trans- and cis-2-butene, and isobutene. The Bell torsion coordinate was used to describe torsion about the C=C bond. In addition to good agreement with ab initio structures and energies, this SDFF gives an average rms error for non-CH stretch frequencies of the above molecules of 9.3 cm−1, with substantially correct reproduction of ab initio eigenvectors.

KW - Ab initio calculations

KW - Double-bond torsion

KW - Molecular mechanics

KW - Normal modes

KW - Olefinic molecules

U2 - 10.1016/S0022-2860(99)00425-1

DO - 10.1016/S0022-2860(99)00425-1

M3 - Article

VL - 521

SP - 49

EP - 75

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1-3

ER -