A COMPUTATIONAL APPROACH TO THE STRUCTURE AND MOTION OF HEXAKIS(PENTYLOXY)TRIPHENYLENE(THE5) IN DISCOTIC MESOPHASE

被引：17

作者：

ONO, I ^{[1
]}

KONDO, S ^{[1
]}

机构：

[1] SCI UNIV TOKYO, FAC ENGN, DEPT CHEM, KAGURAZAKA, SHINJUKU KU, TOKYO 162, JAPAN

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 1992年 / 65卷 / 04期

关键词：

D O I：

10.1246/bcsj.65.1057

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A molecular dynamics simulation using the atom-atom potential was applied to THE5 of a disk-like mesogenic molecule. The calculations were carried out in a canonical (NVT) ensemble. The results show that the time-averaged molecular properties and molecular ordering are in agreement with experiment. The effects of molecular flexibility in side chains are clearly demonstrated in the profile of the order parameters of each C-H bond.

引用

页码：1057 / 1061

页数：5

共 14 条

[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].

ALLINGER, NL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134

[2]

BILLARD J, 1978, NOUV J CHIM, V2, P535

[3] ORIENTATIONAL ORDERING OF ROD-LIKE AND DISK-LIKE MESOGENS WITH FLEXIBLE ALKYL CHAINS [J].

CHENG, GQ ;

DONG, RY .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05) :3308-3313

[4] MOLECULAR ARRANGEMENT OF MESOGENIC DISC-LIKE COMPOUNDS - THE HEXA-N-ALKOXY AND HEXA-N-ALKANOYLOXY TRIPHENYLENES [J].

COTRAIT, M ;

MARSAU, P ;

PESQUER, M ;

VOLPILHAC, V .

JOURNAL DE PHYSIQUE, 1982, 43 (02) :355-359

[5] TRANSLATIONAL DIFFUSION IN DISCOTIC MESOPHASES STUDIED BY THE NUCLEAR MAGNETIC-RESONANCE PULSED FIELD GRADIENT-METHOD [J].

DONG, RY ;

GOLDFARB, D ;

MOSELEY, ME ;

LUZ, Z ;

ZIMMERMANN, H .

JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (14) :3148-3152

[6] DEUTERIUM MAGNETIC-RESONANCE IN THE DISCOTIC COLUMNAR MESOPHASES OF HEAALKYLOXYTRIPHENYLENES - THE CONFORMATION OF THE ALIPHATIC SIDE-CHAINS [J].

GOLDFARB, D ;

LUZ, Z ;

ZIMMERMANN, H .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (12) :7065-7072

[7] A DEUTERIUM NMR-STUDY OF THE DISCOTIC MESOPHASE OF HEXA-HEXYLOXYTRIPHENYLENE [J].

GOLDFARB, D ;

LUZ, Z ;

ZIMMERMANN, H .

JOURNAL DE PHYSIQUE, 1981, 42 (09) :1303-1311

[8]

Hockney R. W., 1970, Methods in computational physics. IX. Plasma physics, P135

[9] APPLICATION OF POTENTIAL-ENERGY CALCULATIONS TO ORGANIC-CHEMISTRY .18. A REPARAMETERIZATION OF EMPIRICAL HYDROCARBON FORCE-FIELD MM2 FOR IMPROVED PERFORMANCE IN TORSIONAL ENERGY SURFACE CALCULATIONS [J].

JAIME, C ;

OSAWA, E .

TETRAHEDRON, 1983, 39 (17) :2769-2778

[10]

LEVELUT AM, 1979, J PHYS LET, V40, P81

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