MOLECULAR-STRUCTURE AND RING DISTORTION OF PHENOL - AN ELECTRON-DIFFRACTION STUDY

被引：65

作者：

PORTALONE, G

SCHULTZ, G

DOMENICANO, A

HARGITTAI, I

机构：

[1] UNIV LAQUILA, DEPT CHEM CHEM ENGN & MAT, I-67100 LAQUILA, ITALY

[2] UNIV ROME LA SAPIENZA, DEPT CHEM, I-00185 ROME, ITALY

[3] TECH UNIV BUDAPEST, INST GEN & ANALYT CHEM, H-1521 BUDAPEST, HUNGARY

[4] EOTVOS LORAND UNIV, HUNGARIAN ACAD SCI, STRUCT CHEM RES GRP, H-1431 BUDAPEST, HUNGARY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 197卷 / 4-5期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/0009-2614(92)85804-J

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 gaseous phenol has been determined by electron diffraction. This has led to an accurate measurement of the internal ring angle at the place of substitution, alpha = 121.6-degrees +/- 0.2-degrees, an important geometrical parameter that is hard to determine accurately by microwave spectroscopy or ab initio MO calculations. Comparison with solid state results suggests that the angle a decreases by about 1-degree in going from the free molecule to the crystal. This may reflect a change in the electronic properties of the OH substituent, caused by intermolecular hydrogen bonding in the solid state.

引用

页码：482 / 488

页数：7

共 32 条

[1] PROCEDURE AND COMPUTER PROGRAMS FOR STRUCTURE DETERMINATION OF GASEOUS MOLECULES FROM ELECTRON DIFFRACTION DATA [J].