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Title: Novel triblock conducting copolymer: A theoretical study
Authors: Agrawal, Swati
Bakhshi, A K
Keywords: Theoretical chemistry;Conducting polymers;Density of state;Electronic structures;Donor-acceptor polymers
Issue Date: Nov-2010
Publisher: NISCAIR-CSIR, India
Abstract: The effects of block size and multi-neighbour interactions on electronic structures and conduction properties of a novel periodic triblock copolymer (AmBnCk)x comprising repeat units of poly(dicyanomethylenedi- (1,1-difluorocyclopentadiene)) (PCFC), polydifluoromethylenecyclopentadifuran (PFFu) and poly-4-H-cyclopentadithiophene-4-one (PCDT) have been studied using NFC method. These repeat units consist of a backbone of trans-cisoid polyacetylene stabilized alternately by different bridging groups X and Y which are covalently bonded to form heterocycles. The IP, EA and Eg values of the homopolymers PCFC, PFFu and PCDT are 9.913 eV, 5.679 eV, 4.216 eV; 8.057 eV, 3.014 eV, 5.043 eV and 8.774 eV, 2.513 eV and 6.261 eV respectively. Increasing block size of the components results in copolymers with better conductivity. Increase in block size of components PCFC and PFFu results in increased n-dopantphilicity and p-dopantphilicity respectively. Effect of multi-neighbour interactions is studied up to eight neighbours.
Page(s): 1453-1460
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.49A(11) [November 2010]

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