FAMILY-INDEPENDENT RELATIONSHIPS BETWEEN COMPUTED MOLECULAR-SURFACE QUANTITIES AND SOLUTE HYDROGEN-BOND ACIDITY BASICITY AND SOLUTE-INDUCED METHANOL O-H INFRARED FREQUENCY-SHIFTS

被引：159

作者：

HAGELIN, H

MURRAY, JS

BRINCK, T

BERTHELOT, M

POLITZER, P

机构：

[1] UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70148

[2] ROYAL INST TECHNOL,DEPT PHYS CHEM,S-10044 STOCKHOLM,SWEDEN

[3] UNIV NANTES,FAC SCI & TECH,SPECTROCHIM MOLEC LAB,F-44072 NANTES 03,FRANCE

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1995年 / 73卷 / 04期

关键词：

HYDROGEN BOND ACIDITY BASICITY; O-H FREQUENCY SHIFTS; MOLECULAR ELECTROSTATIC POTENTIAL;

D O I：

10.1139/v95-063

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Family-independent relationships between computed molecular surface properties and solute hydrogen bond acidity/basicity and solute-induced methanol O-H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HF/6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface.

引用

页码：483 / 488

页数：6

共 52 条

[31] CORRELATIONS BETWEEN THE SOLVENT HYDROGEN-BOND ACCEPTOR PARAMETER BETA AND THE CALCULATED MOLECULAR ELECTROSTATIC POTENTIAL [J].