Electronic Structure Evidence for All-Trans Poly(methylvinylidene cyanide)

Authors

• Jie Xiao, University of Nebraska-LincolnFollow
• Matt Poulsen, University of Nebraska-LincolnFollow
• D. Sahadeva Reddy, University of Nebraska-Lincoln
• James M. Takacs, University of Nebraska-LincolnFollow
• Yaroslav B. Losovyj, Louisiana State University at Baton RougeFollow
• Peter A. Dowben, University of Nebraska-LincolnFollow

Document Type

Article

Date of this Version

2008

Comments

Published in Polymer Engineering and Science 48 (2008), pp. 1649–1654; doi 10.1002/pen Copyright © 2008 Society of Plastics Engineers; published by John Wiley & Sons, Inc. Used by permission. http://www.interscience.wiley.com

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.