Electronic structure evidence for all-trans poly(methylvinylidene cyanide)

Jie Xiao, Matt Poulsen, D. Sahadeva Reddy, J. M. Takacs, Y. B. Losovyj, P. A. Dowben

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

On the basis of a comparison of theoretical quantum calculations, by both semiempirical and ab initio methods, with photoemission and inverse photoemission results, we suggest that polymethylvinylidenecyanide (PMVC) adopts an all-trans conformation with few, if any, alternating trans-gauche carbon-carbon bond arrangements. The comparison of theory with the available photoemission and inverse photoemission excludes the presence of a significant fraction of gauche bonds in the polymer chains, indicative of the all-trans conformation, with dipoles all aligned.

Original languageEnglish (US)
Pages (from-to)1649-1654
Number of pages6
JournalPolymer Engineering and Science
Volume48
Issue number8
DOIs
StatePublished - Aug 1 2008

ASJC Scopus subject areas

  • Chemistry(all)
  • Polymers and Plastics
  • Materials Chemistry

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    Xiao, J., Poulsen, M., Sahadeva Reddy, D., Takacs, J. M., Losovyj, Y. B., & Dowben, P. A. (2008). Electronic structure evidence for all-trans poly(methylvinylidene cyanide). Polymer Engineering and Science, 48(8), 1649-1654. https://doi.org/10.1002/pen.21144