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Dependence of the electronic structure on the chain geometry in stereoregular polypropylene: An exploratory theoretical study
Author(s) -
Flamant I.,
Mosley D. H.,
Deleuze M.,
Andre J. M.,
Delhalle J.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520843
Subject(s) - tacticity , zigzag , ab initio , planar , materials science , spectral line , polypropylene , valence (chemistry) , electronic structure , chain (unit) , molecular geometry , molecular physics , condensed matter physics , computational chemistry , chemistry , geometry , physics , polymer , molecule , quantum mechanics , polymerization , mathematics , composite material , computer graphics (images) , computer science
Abstract Ab initio RHF/STO ‐3G band structure calculations are carried out on extended regular polypropylene chains (isotactic helical, syndiotactic helical, and zigzag planar) to assess qualitatively the dependence of the energy band structure and density of states on the molecular geometry. It is found that discrimination between the two syndiotactic form should be possible from spectral features in the valence region of corresponding PS spectra. © 1994 John Wiley & Sons, Inc.