CAN THE NONLINEARITY OF HYDROGEN-BONDS B...HX BE MEASURED PRECISELY - A METHOD FROM ROTATIONAL SPECTROSCOPY AND ITS APPLICATION TO 2,5-DIHYDROFURAN...HCL

被引：49

作者：

LEGON, AC

THORN, JC

机构：

[1] Department of Chemistry, University of Exeter, Exeter, EX4 4QD, Stocker Road

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 227卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(94)00838-8

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：

Rotational constants, centrifugal distortion constants and the complete Cl-nuclear quadrupole coupling tensor referring to the principal inertial axis system have been determined for the ground state of 2,5-dihydrofuran...HCl from its rotational spectrum. The complex has C(s) symmetry, with the hydrogen bond completing a pyramidal arrangement at the oxygen atom of 2,5-dihydrofuran. The coupling tensor allows a good approximation to the equilibrium angle alpha(az) between the HCl(z) axis and the a axis, and thence the nonlinearity theta = 9.5-degrees of the hydrogen bond, to be determined. The results are rationalised in terms of a refinement of a simple model of the hydrogen bond.

引用

页码：472 / 479

页数：8

共 17 条

[11] EQUILIBRIUM CONFORMATIONS OF 4-MEMBERED AND 5-MEMBERED CYCLIC MOLECULES IN THE GAS-PHASE - DETERMINATION AND CLASSIFICATION [J].