THE MOLECULAR-STRUCTURE OF 1,2,4,5-TETRACHLOROBENZENE DETERMINED BY COMBINED ANALYSIS OF ELECTRON-DIFFRACTION AND LIQUID-CRYSTAL NMR DATA, AND BY X-RAY CRYSTALLOGRAPHY

被引：8

作者：

ANDERSON, DG ^{[1
]}

BLAKE, AJ ^{[1
]}

BLOM, R ^{[1
]}

CRADOCK, S ^{[1
]}

RANKIN, DWH ^{[1
]}

机构：

[1] UNIV EDINBURGH,DEPT CHEM,EDINBURGH EH9 3JJ,MIDLOTHIAN,SCOTLAND

来源：

ACTA CHEMICA SCANDINAVICA | 1991年 / 45卷 / 02期

关键词：

D O I：

10.3891/acta.chem.scand.45-0158

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The r-alpha-degrees molecular structure of 1,2,4,5-tetrachlorobenzene has been determined by combining electron diffraction data with dipolar couplings from H-1 NMR experiments. By assuming overall D2h symmetry, all six independent structural parameters could be determined with high precision. Owing to mutual repulsion, adjacent chlorine atoms are bent away from each other, and in addition the C-C bonds between them are long, 141.2(4) pm. The CCC angles at the chlorinated ring atoms are 119.80(15)-degrees. For comparison, a study was also made of the crystal and molecular structure of the title compound by X-ray diffraction. The structural distortions of the benzene ring in the crystalline phase are similar to those in the gas. The present results are compared with structural parameters reported from previous studies of the compound.

引用

页码：158 / 164

页数：7

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