THEORETICAL-STUDY OF TORSION POTENTIALS IN TRANS-STILBENE AND SUBSTITUTED TRANS-STILBENES - MODELING TORSIONS IN POLY(PARA-PHENYLENE VINYLENE) AND DERIVATIVES

被引:124
作者
LHOST, O [1 ]
BREDAS, JL [1 ]
机构
[1] UNIV MONS HAINAUT,DEPT MAT & PROCEDES,B-7000 MONS,BELGIUM
关键词
D O I
10.1063/1.462713
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present ab initio and semiempirical quantum-chemical calculations as well as simple molecular mechanics calculations on the gas-phase torsion potentials of 1,1'-(trans-1,2-ethenediyl) bisbenzene, commonly known as trans-stilbene, and derivatives of trans-stilbene substituted by methyl or methoxy side groups: 1,1'-(trans-1,2-ethenediyl), bis-2,5-dimethylbenzene, and 1,1'-(trans-1,2-ethenediyl) bis-2,5-demethoxybenzene. Our results are discussed in light of recent experimental data on poly(paraphenylene vinylene), poly(dimethyl paraphenylene vinylene), and poly(dimethoxy paraphenylene vinylene).
引用
收藏
页码:5279 / 5288
页数:10
相关论文
共 44 条
[1]  
ACKERMAN JR, 1984, J CHEM PHYS, V81, P45
[2]   RESONANCE IN STERICALLY HINDERED AROMATIC MOLECULES [J].
ADRIAN, FJ .
JOURNAL OF CHEMICAL PHYSICS, 1958, 28 (04) :608-616
[3]   ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].
AHLRICHS, R ;
BAR, M ;
HASER, M ;
HORN, H ;
KOLMEL, C .
CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169
[4]   STRUCTURAL STUDY OF DOPED AND UNDOPED POLYTHIOPHENE IN SOLUTION BY SMALL-ANGLE NEUTRON-SCATTERING [J].
AIME, JP ;
BARGAIN, F ;
SCHOTT, M ;
ECKHARDT, H ;
MILLER, GG ;
ELSENBAUMER, RL .
PHYSICAL REVIEW LETTERS, 1989, 62 (01) :55-58
[5]  
[Anonymous], 1986, AB INITIO MOL ORBITA
[6]  
BELJONNE D, UNPUB
[7]   REFINEMENT OF TRANS-STILBENE - COMPARISON OF 2 CRYSTALLOGRAPHIC STUDIES [J].
BERNSTEIN, J .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1975, 31 (MAY15) :1268-1271
[8]   STRUCTURAL STUDIES OF THE SYSTEM TRANS-AZOBENZENE TRANS-STILBENE .2. A REINVESTIGATION OF THE DISORDER IN THE CRYSTAL-STRUCTURE OF TRANS-STILBENE, C14H12 [J].
BOUWSTRA, JA ;
SCHOUTEN, A ;
KROON, J .
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1984, 40 (MAR) :428-431
[9]   STRUCTURAL STUDIES OF ORIENTED PRECURSOR ROUTE CONJUGATED POLYMERS [J].
BRADLEY, DDC ;
FRIEND, RH ;
HARTMANN, T ;
MARSEGLIA, EA ;
SOKOLOWSKI, MM ;
TOWNSEND, PD .
SYNTHETIC METALS, 1987, 17 (1-3) :473-478