A NOVEL COMPUTATIONAL APPROACH TO THE ESTIMATION OF STERIC PARAMETERS .2. EXTENSION TO THIAZOLES

被引：2

作者：

JENKINS, HDB

SAMUEL, CJ

STAFFORD, JE

机构：

[1] Department of Chemistry, University of Warwick, Coventry

来源：

TETRAHEDRON LETTERS | 1995年 / 36卷 / 34期

关键词：

D O I：

10.1016/0040-4039(95)01168-H

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

We have extended our new purely computational approach to the estimation of steric parameters, s, intended for QSAR studies, to the consideration of thiazoles, we have combined data for hindered 2- and 4-substituted thiazoles and 2-substituted pyridines to correlate kinetic data for the Menschutkin reaction of all three groups in a single LFER and we have offered an interpretation of the nature of these parameters which permits this success.

引用

页码：6159 / 6162

页数：4

共 15 条

[11] BRONSTED EXPONENTS AND ACTIVATED-COMPLEX STRUCTURE - AN AM1 SCF-MO THEORETICAL SIMULATION OF A RATE EQUILIBRIUM CORRELATION FOR TRANSFER OF THE METHOXYCARBONYL GROUP BETWEEN ISOQUINOLINE AND SUBSTITUTED PYRIDINES [J].