SUITABILITY OF THE MP3-DERIVED MOLECULAR ELECTROSTATIC POTENTIALS

被引：62

作者：

ALEMAN, C

LUQUE, FJ

OROZCO, M

机构：

[1] UNIV POLITECN CATALUNYA, ETSEIB, DEPT ENGN QUIM, E-08028 BARCELONA, SPAIN

[2] FAC FARM BARCELONA, DEPT FARM, BARCELONA, SPAIN

[3] UNIV BARCELONA, FAC QUIM, DEPT BIOQUIM, C MARTI I FRANQUES 1, E-08028 BARCELONA, SPAIN

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 07期

关键词：

D O I：

10.1002/jcc.540140706

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A systematic study of the suitability of PM3-derived molecular electrostatic potentials (MEPs) is presented. Forty-six MEP minima, 81 electrostatic charges, and 17 electrostatic dipoles were determined at the PM3 level and compared with those obtained from the ab initio 6-31G* wave function, as well as from the semiempirical MNDO and AMI wave functions. The statistical results of the comparison analysis between semiempirical and ab initio 6-31G* MEPs show that PM3 is in general reliable for the study of the MEP minima but a mediocre method as a source of electrostatic charges.

引用

页码：799 / 808

页数：10

共 57 条

[1] ATOMIC CHARGES DERIVED FROM SEMIEMPIRICAL METHODS [J].