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
JournalJournal of Molecular Structure
Volume521
Issue number1-3
DOIs
Publication statusPublished - 2000
MoE publication typeA1 Journal article-refereed

Keywords

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

Fingerprint Dive into the research topics of 'Spectroscopically determined force fields for macromolecules. Part 3: Alkene chains'. Together they form a unique fingerprint.

Cite this