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

被引:20
作者
Salzner, U [1 ]
机构
[1] Bilkent Univ, Dept Chem, TR-06533 Ankara, Turkey
关键词
density functional calculations; polythiophene and derivatives; polypyrrole and derivatives; low-bandgap conjugated polymers; special-purpose functionalized conjugated polymers; quantum wells;
D O I
10.1016/S0379-6779(98)01240-5
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Substituted heterocyclic dimers were calculated employing density functional theory (DFT) and analyzed with the natural bond orbital method (NBO). Substitution in 3- and 4-positions leads to parallel shifting of HOMO and LUMO but does not reduce energy gaps. For bridged dimers, HOMO-LUMO gaps correlate with pi-electron densities in the carbon backbone and energy gap reductions correlate with the strength of pi-pi* 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.
引用
收藏
页码:482 / 483
页数:2
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