Stereoelectronic properties and activity of some imidazolinone herbicides: a computational approach

被引：13

作者：

Galeazzi, R

Marucchini, C

Orena, M

Zadra, C

机构：

[1] Univ Ancona, Dipartimento Sci Mat & Terra, Politecn Marche, I-60131 Ancona, Italy

[2] Univ Perugia, Dipartimento Sci Agroambientali & Prod Vegetale, I-06121 Perugia, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 640卷

关键词：

imidazolinone herbcides; stereoelctronic properties; receptor surface model; computational investigation;

D O I：

10.1016/j.theochem.2003.08.134

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：

Significant quantum chemical descriptors [net atomic charges, nucleophilic and electrophilic frontier electronic density, HOMO-LUMO energy gap and molecular electrostatic potential] were derived for a series of imidazolinone herbicides, 1a-i, which are effective as inhibitors of acetohydroxyacid synthase; their stereoelectronic properties were correlated with the biological activity and a 3D-QSAR Receptor Surface Model of the inhibition site was developed. (C) 2003 Elsevier B.V. All fights reserved.

引用

页码：191 / 200

页数：10

共 45 条

[1] MOLECULAR SCF CALCULATIONS FOR GROUND STATE OF SOME 3-MEMBERED RING MOLECULES - (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, AND N2CH2 [J].