Molecular packing of oligomer chains of poly(p-phenylene vinylene)

被引：16

作者：

Claes, L ^{[1
]}

François, JP ^{[1
]}

Deleuze, MS ^{[1
]}

机构：

[1] Limburgs Univ Ctr, Inst Mat Sci, Dept SBG, B-3590 Diepenbeek, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 339卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(01)00300-1

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：

The intermolecular forces pertaining to the nucleation mechanism and the solid-state architecture of an eight-ring model oligomer of poly(p-phenylene vinylene) (PPV) have been investigated using molecular mechanics (MM3). An aggregate of PPV has been fully optimized at the MM3 level in order to characterize its packing conformation and crystallographic parameters. The results of this study show that the oligomer chains adopt a packing arrangement of the herringbone-type. Overall, excellent agreement with reported experimental X-ray data on the single crystal structure of an oligomer form of PPV is obtained for both conformational and crystallographic parameters. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：216 / 222

页数：7

共 38 条

[31] PHOTOINDUCED ELECTRON-TRANSFER FROM A CONDUCTING POLYMER TO BUCKMINSTERFULLERENE [J].

SARICIFTCI, NS ;

SMILOWITZ, L ;

HEEGER, AJ ;

WUDL, F .

SCIENCE, 1992, 258 (5087) :1474-1476

[32] Integrated optoelectronic devices based on conjugated polymers [J].

Sirringhaus, H ;

Tessler, N ;

Friend, RH .

SCIENCE, 1998, 280 (5370) :1741-1744

[33] MOLECULAR-DYNAMICS SIMULATIONS OF A POLY(P-PHENYLENE) OLIGOMER [J].

SOCCI, EP ;

FARMER, BL ;

ADAMS, WW .

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 1993, 31 (13) :1975-1982

[34]

Tai JC, 1998, J COMPUT CHEM, V19, P475, DOI 10.1002/(SICI)1096-987X(19980415)19:5<475::AID-JCC1>3.0.CO

[35]

2-J

[36] GAS ELECTRON-DIFFRACTION STUDY OF MOLECULAR-STRUCTURE OF TRANS-STILBENE [J].

TRAETTEBERG, M ;

FRANTSEN, EB ;

MIJLHOFF, FC ;

HOEKSTRA, A .

JOURNAL OF MOLECULAR STRUCTURE, 1975, 26 (01) :57-68

[37] Interchain electronic excitations in poly(phenylenevinylene) (PPV) aggregates [J].

Tretiak, S ;

Saxena, A ;

Martin, RL ;

Bishop, AR .

JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (30) :7029-7037

[38] Molecular packing in unsubstituted semiconducting phenylenevinylene oligomer and polymer [J].

van Hutten, PF ;

Wildeman, J ;

Meetsma, A ;

Hadziioannou, G .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (25) :5910-+

← 1 2 3 4 →