Premium
Band structure of quasi‐1‐dimensional polycondensed π‐systems, 3 energy spectra of anti‐aromatic polymers
Author(s) -
Dietz Fritz,
Müllen Klaus,
Baumgarten Martin,
Tyutyulkov Nikolai
Publication year - 1994
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1994.040030119
Subject(s) - polymer , aromaticity , molecule , distortion (music) , chemistry , band gap , spectral line , chemical physics , computational chemistry , polymer chemistry , materials science , organic chemistry , physics , optoelectronics , amplifier , cmos , astronomy
The band structure of a class of quasi 1‐dimensional (1‐D) polymers with anti‐aromatic structural units — anti‐aromatic polymers (AAP) — has been investigated theoretically. The energy gap (EG) of the AAP is significantly smaller compared to the EG of polymers with aromatic building blocks having the same number of π‐centers in the elementary units. The influence of the electron correlation in the calculation of the EG is investigated. As with the anti‐aromatic molecules the Jahn‐Teller distortion influences the geometric configuration of the AAP.