Shift of proton magnetic shielding in ClH•••Y dimers (Y = N2, CO, BF)

被引：6

作者：

McDowell, S. A. C. ^{[1
]}

Buckingham, A. D. ^{[1
]}

机构：

[1] Univ Cambridge, Cambridge CB2 1TN, England

来源：

MOLECULAR PHYSICS | 2006年 / 104卷 / 15期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1080/00268970600805262

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 change in the proton magnetic shielding constant of ClH on the formation of the linear hydrogen-bonded ClH (...) Y (Y = N-2, CO, BF) complexes was determined by GIAO ab initio computations at the B3LYP/aug-cc-pVQZ level of theory. The characteristic downfield shift of the isotropic proton magnetic resonance in the vibrationally red-shifted complexes (ClH (...) N-2, ClH (...) CO and ClH (...) BF) is significantly larger than in the blue-shifted complexes (ClH (...) OC and ClH (...) FB). These results are rationalized by considering the changes in the magnetic and electric contributions to the proton shielding in ClH.

引用

页码：2527 / 2531

页数：5

共 13 条

[1]

Berendsen H. J. C., 1981, INTERMOLECULAR FORCE

[2] An investigation of the change of the nuclear magnetic shielding in HF on forming the Ar•••HF complex [J].