Density functional theory investigation of substituent effects on building blocks of conducting polymers
Date
1999
Authors
Salzner, U.
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Source Title
Synthetic Metals
Print ISSN
0379-6779
Electronic ISSN
Publisher
Elsevier
Volume
101
Issue
1
Pages
482 - 483
Language
English
Type
Journal Title
Journal ISSN
Volume Title
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Abstract
Substituted heterocyclic dimers were calculated employing density functional theory (DFT) and analyzed with the natural bond orbits method (NBO). Substitution in 3- and 4-positions leads to parallel shifting of HOMO and LUMO but does not reduce energy gaps. For bridge dimers, HOMO-LUMO gaps correlate with π-electron densities in the carbon backbone and energy gap reduction correlate with the strength of π-π* interactions from the backbone to the bridging group. Alternating donor-acceptor groups do not reduce energy gaps and lead to systems with average HOMO and LUMO levels compared to the parent molecules.
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Keywords
Calculations, Chemical bonds, Electron energy levels, Electronic density of states, Energy gap, Polypyrroles, Probability density function, Semiconductor quantum wells, Substitution reactions, Aromatic polymers, Carrier concentration, Dimers, Sulfur compounds, Substituent effects, Substituted heterocyclic dimers, Natural bond orbital method (NBO), Polythiophenes, Organic polymers, Semiconducting polymers