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Theoretical analysis on geometries and electronic structures of antiaromatic pentalene and its N-substituted derivatives: monomer, oligomers and polymer

✍ Scribed by Binyao Liu; Wei Shen; Xiaohua Xie; Lidan Deng; Ming Li


Book ID
112175520
Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
815 KB
Volume
25
Category
Article
ISSN
0894-3230

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## Abstract The geometries and electronic properties of four copolymers based on tricyclic nonclassical thiophene were studied using DFT at the B3LYP/6‐31G(d) level. Bond lengths and their alternation, electron densities at BCPs, NICS, and WBIs were analyzed and correlated with the energy gap. The