Density functional theory investigation of substituent effects on building blocks of conducting polymers

Date

1999

Authors

Salzner, U.

Editor(s)

Advisor

Supervisor

Co-Advisor

Co-Supervisor

Instructor

Source Title

Synthetic Metals

Print ISSN

0379-6779

Electronic ISSN

Publisher

Elsevier

Volume

101

Issue

1

Pages

482 - 483

Language

English

Journal Title

Journal ISSN

Volume Title

Citation Stats
Attention Stats
Usage Stats
2
views
13
downloads

Series

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.

Course

Other identifiers

Book Title

Degree Discipline

Degree Level

Degree Name

Citation

Published Version (Please cite this version)