AB-INITIO THEORETICAL AND MATRIX-ISOLATION EXPERIMENTAL STUDIES OF HYDROGEN-BONDING - VIBRATIONAL CONSEQUENCES OF PROTON POSITION IN 1/1 COMPLEXES OF HCL AND 4-X-PYRIDINES

被引：36

作者：

DELBENE, JE ^{[1
]}

PERSON, WB ^{[1
]}

SZCZEPANIAK, K ^{[1
]}

机构：

[1] UNIV FLORIDA, DEPT CHEM, GAINESVILLE, FL 32611 USA

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 247卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)01187-0

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：

Ab initio calculations at the MP2/6-31 + G(d, p) level have been performed to determine the structures, binding energies, and vibrational spectra of a series of 1:1 HCl:4-X-pyridine complexes, with X = H, CH3, NH3, OH, F, Cl, CN, CHO, Li, Na, O- and S-. The substituents include both electron donating and electron withdrawing groups which systematically alter the basicity of the pyridine nitrogen. The hydrogen bonds in these complexes span the range of proton positions, including Cl-H...N hydrogen bonds between neutral molecules, C1(-)...H-+-N hydrogen bonds between ion pairs, and proton-shared Cl...H...N hydrogen bonds. Emphasis is placed on the relationship between proton position and vibrational spectrum, particularly the vibrational bands associated with proton motion.

引用

页码：89 / 94

页数：6

共 18 条

[1] MANY-BODY PERTURBATION-THEORY APPLIED TO ELECTRON PAIR CORRELATION ENERGIES .1. CLOSED-SHELL FIRST-ROW DIATOMIC HYDRIDES [J].