THE CRYSTAL-STRUCTURE OF A HEPTIPTYCENE-CHLOROBENZENE CLATHRATE

被引：22

作者：

VENUGOPALAN, P

BURGI, HB

FRANK, NL

BALDRIDGE, KK

SIEGEL, JS

机构：

[1] SAN DIEGO SUPERCOMP CTR,SAN DIEGO,CA 92186

[2] UNIV CALIF SAN DIEGO,DEPT CHEM,LA JOLLA,CA 92093

[3] UNIV BERN,CHEM & MINERAL KRISTALOG LAB,CH-3012 BERN,SWITZERLAND

来源：

TETRAHEDRON LETTERS | 1995年 / 36卷 / 14期

关键词：

D O I：

10.1016/0040-4039(95)00318-7

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Crystalline heptiptycene 1 forms a 1:1 complex with chlorobenzene in which the solvent molecule pack in channels between ribbons of molecules of 1. The X-ray structure shows that 1 is distorted from D3h symmetry in the packing, but show almost no bond localization in the central ring. The calculated molecular geometry of 1 (Hartree-Fock (6-31G(D)) and local density methods) compares well with the experimental one.

引用

页码：2419 / 2422

页数：4