Premium
Electronic structure evidence for all‐trans poly(methylvinylidene cyanide)
Author(s) -
Xiao Jie,
Poulsen Matt,
Reddy D. Sahadeva,
Takacs J.M.,
Losovyj Y.B.,
Dowben P.A.
Publication year - 2008
Publication title -
polymer engineering and science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.503
H-Index - 111
eISSN - 1548-2634
pISSN - 0032-3888
DOI - 10.1002/pen.21144
Subject(s) - ab initio , materials science , dipole , inverse , electronic structure , photoemission spectroscopy , carbon fibers , polymer , crystallography , computational chemistry , x ray photoelectron spectroscopy , condensed matter physics , nuclear magnetic resonance , chemistry , physics , organic chemistry , composite material , geometry , mathematics , composite number
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. POLYM. ENG. SCI., 2008. © 2008 Society of Plastics Engineers