THE MOLECULAR-STRUCTURE OF CHLOROBENZENE, DETERMINED BY THE COMBINED ANALYSIS OF ELECTRON-DIFFRACTION, ROTATION CONSTANT AND LIQUID-CRYSTAL NUCLEAR-MAGNETIC-RESONANCE DATA

被引：35

作者：

CRADOCK, S

MUIR, JM

RANKIN, DWH

机构：

[1] Department of Chemistry, University of Edinburgh, Edinburgh, EH9 3JJ, West Mains Road

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1990年 / 220卷

关键词：

D O I：

10.1016/0022-2860(90)80110-6

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 molecular structure of chlorobenzene has been determined from new electron diffraction data and existing microwave data in the gas phase and direct dipolar couplings between spin- 1 2 nuclei in the NMR spectrum of a sample dissolved in a nematic liquid crystal solvent. The data, when corrected to a common basis (r0α), are compatible with a single structure in which the ring geometry is distorted by the chlorine substituent so that CC bonds adjacent to Cl are shorter than the others, and the CCC bond angle at the substituted carbon atom is larger than 120°. The refined structural parameters are rC(1)C(2) 139.08(18), rC(2)C(3) 139.42(16), rC(3)C(4) 140.00(12), rCCl 173.90(23), rC(2)H 107.79(21), rC(3)H 108.72(21), rC(4)H 107.95(21) pm; ∠C(6)C(1)C(2) 121.65(23), ∠C(1)C(2)C(3) 119.05(15), ∠C(2)C(3)C(4) 120.24(12), ∠C(3)C(4)C(5) 119.79(11), ∠C(1)C(2)H 119.67(25), ∠C(2)C(3)H 120.41(19) degrees. © 1990.

引用

页码：205 / 215

页数：11

共 19 条

[1]

ANDERSON DG, IN PRESS J MOL STRUC

[2] THE MOLECULAR-STRUCTURE OF DIFLUOROPHOSPHINE SELENIDE, DETERMINED USING A COMBINATION OF GAS ELECTRON-DIFFRACTION AND LIQUID-CRYSTAL NMR DATA [J].