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

来源：

SYNTHETIC METALS | 1999年 / 101卷 / 1-3期

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

页码：482 / 483

页数：2

共 50 条

[21] Bis(arylidene)tetrathiapentalenes - Novel building blocks for extended tetrathiafulvalenes and conducting polymers
Muller, H
Salhi, F
Blohorn, B
SYNTHETIC METALS, 1997, 84 (1-3) : 445 - 446
[22] A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials
da Silva, Luciana Amorim
Monteiro-de-Castro, Gabriel
Galante, Erick Braga Ferrao
Borges Jr, Itamar
Anastacio, Aline Cardoso
ENERGETIC MATERIALS FRONTIERS, 2024, 5 (04): : 293 - 308
[23] Density functional theory treatment of substituent effects on the amide-acetal Claisen rearrangement
Hartley, Madeline
Daub, Guido
Cave, Robert
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
[24] Substituent effects on the stability of N-heterocyclic germylenes using density functional theory
Liu Zhong-yang
He Long-qiang
Ahmadi, Sheida
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2021, 34 (11)
[25] Conducting polymers as coatings:: Electrochemical and density functional theory investigations of the polymerisation of (Z)-α,β-2-diarylacrylonitriles
Smith, JR
Cox, PA
Ratcliffe, NM
Campbell, SA
TRANSACTIONS OF THE INSTITUTE OF METAL FINISHING, 2002, 80 (02): : 52 - 55
[26] Electronic structure of conducting organic polymers: insights from time-dependent density functional theory
Salzner, Ulrike
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2014, 4 (06) : 601 - 622
[27] Bis-substituted Tetrathiapentalenes - Novel Building Blocks for Extended Tetrathiafulvalenes and Conducting Polymers
Tetrahedron Lett, 18 (3215):
[28] Bis-substituted tetrathiapentalenes - Novel building blocks for extended tetrathiafulvalenes and conducting polymers
Muller, H
Salhi, F
DivisiaBlohorn, B
TETRAHEDRON LETTERS, 1997, 38 (18) : 3215 - 3218
[29] Diamondoids and large unit cell method as building blocks of InAs nanocrystals: A density functional theory study
Abdulsattar, Mudar Ahmed
Mohammed, Ismail Salih
COMPUTATIONAL MATERIALS SCIENCE, 2014, 91 : 11 - 14
[30] Functional fluoroPOSS compounds: Novel building blocks for hybrid polymers and nanocomposites
Campos, Raymond
Ramirez, Sean
Mabry, Joseph
Smith, Dennis W.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244

← 1 2 3 4 5 →