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The quantum chemistry study on the electronic properties of conductive polymers of polypyridinopyridine series
Author(s) -
Xie DeMin,
Su ZhongMin,
Shi ZhongLiang,
Wang RongShun
Publication year - 1994
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19940120303
Subject(s) - chemistry , mndo , polyacrylonitrile , series (stratigraphy) , cndo/2 , polymerization , polymer , quantum chemical , quantum chemistry , molecule , electronic structure , pyrolysis , quantum , computational chemistry , conductivity , band gap , chemical physics , condensed matter physics , organic chemistry , quantum mechanics , paleontology , supramolecular chemistry , physics , biology
The molecular structures of thermally structurized polyacrylonitrile (PAN), that is, polypyridinopyridine (PPyPy) series have been investigated by using quantum chemistry semiempirical MNDO, CNDO/2‐CO methods. The changing regularities of structural stability and electronic properties are pointed out. The analyses of the energy band structures indicate that the energy gaps will become smaller, intrinsical conductivities will increase when the quasi‐one‐dimentional (1D) series of PPyPy molecule widen toward two‐dimention (2D), which is consistent with the experimental results of polymerization degree (PD) and electrical conductivity increase with the increasing of pyrolyzed temperature.