Theoretical investigation of the electronic and optical properties of oligothiophenes upon methyl, thiol, and thiomethyl substitutions

被引：10

作者：

Costanzo, Francesca

Tonelli, Domenica

Scalmani, Giovanni

Cornil, Jerome

机构：

[1] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

[2] Univ Mons, Ctr Rech Electron & Photon Mol, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium

[3] Gaussian Inc, Wallingford, CT 06492 USA

来源：

POLYMER | 2006年 / 47卷 / 19期

关键词：

conducting polymers; quantum-chemical calculations; oligothiophenes; CONDUCTING POLYMERS; THIOPHENE OLIGOMERS; ELECTROPOLYMERIZATION; POLYTHIOPHENES; MODEL; ELECTROLUMINESCENCE; PHOTOLUMINESCENCE; TRANSITIONS; SOLITONS; CATION;

D O I：

10.1016/j.polymer.2006.07.016

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The geometric, electronic, and optical properties of oligothiophenes of 2, 4, 6 and 8 units of head-to-head-tail-to-tail (HH-TT) regioselectivity and substituted by methyl, thiol, and thiomethyl groups have been characterized in their neutral and p-doped states with quantum-chemical calculations derived from semiempirical Hartree-Fock approaches and with the nonempirical valence effective Hamiltonian (VEH) method. Such calculations provide a good insight into the electronic properties measured for electropolymerized chains. (c) 2006 Elsevier Ltd. All rights reserved.

引用

页码：6692 / 6697

页数：6

共 43 条

[1] Electropolymerisation and characterisation of poly[4,4′-bis(butylsulphanil)-2,2′-bithiophene] [J].