CRYSTAL PACKING AND LATTICE ENERGIES OF POLYTHIENYLS - CALCULATIONS AND PREDICTIONS

被引：42

作者：

GAVEZZOTTI, A ^{[1
]}

FILIPPINI, G ^{[1
]}

机构：

[1] UNIV MILAN,CNR CTR,I-20133 MILAN,ITALY

来源：

SYNTHETIC METALS | 1991年 / 40卷 / 02期

关键词：

D O I：

10.1016/0379-6779(91)91781-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Packing energies, packing parameters, lattice vibration frequencies and thermodynamic functions are calculated for crystalline thiophene oligomers. A clear structural trend is established by which these molecules pack in a parallel fashion with angles between molecular planes of 40-60-degrees. Minimization of the packing potential energy leads to a crystal structure prediction for alpha-tetrathienyl and alpha-hexathienyl.

引用

页码：257 / 266

页数：10

共 22 条

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