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QUANTUM-CHEMICAL STUDY ON POLYTHIOPHENE
Yan Jimin; Zhang Fuwen
1987
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume3Issue:1Pages:60-66
AbstractThe polythiophenees with the benzenoid-like structure, the equibondlength-like structure, anti the quinoid-like structure have been calculated by means of LCAOCO/EHMO In order to relate the structure of polymer to its unit structure, the thiophene and its dimer and their fragments which are the structural units of polymer have also been calculated, The calculation models and the structural parameters are shown in Fig, 1. The polythiophene possesses the symmetries of two-fold helix and glide mirror, so that according to Eq. 1 and Eq. 2 the calculation can be simplified. The NEWBAND-1 computer program depending on LCAO-CO/EHMO is used in our calculation, The ionization potentials and the orbital exponents of valence electrons which we use are listed in Table 1. Five structure units are considered in calculation of the interaction between structure units.
DOI10.3866/PKU.WHXB19870111
Indexed BySCI
Language英语
WOS IDWOS:000207569100011
PublisherPEKING UNIV PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/69428
Collection中国科学院化学研究所
Corresponding AuthorYan Jimin
AffiliationAcad Sinica, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Yan Jimin,Zhang Fuwen. QUANTUM-CHEMICAL STUDY ON POLYTHIOPHENE[J]. ACTA PHYSICO-CHIMICA SINICA,1987,3(1):60-66.
APA Yan Jimin,&Zhang Fuwen.(1987).QUANTUM-CHEMICAL STUDY ON POLYTHIOPHENE.ACTA PHYSICO-CHIMICA SINICA,3(1),60-66.
MLA Yan Jimin,et al."QUANTUM-CHEMICAL STUDY ON POLYTHIOPHENE".ACTA PHYSICO-CHIMICA SINICA 3.1(1987):60-66.
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