Understanding the inactivation process of organophosphorus herbicides: A DFT study of glyphosate metallic complexes with Zn2+, Ca2+, Mg2+, Cu2+, Co3+, Fe3+, Cr3+, and Al3+

被引：75

作者：

Caetano, Melissa S. ^{[1
]}

Ramalho, Teodorico C. ^{[1
]}

Botrel, Douglas F. ^{[1
]}

da Cunha, Elaine F. F. ^{[1
]}

de Mello, Walclee Carvalho ^{[1
]}

机构：

[1] Univ Fed Lavras, Dept Chem, BR-37200000 Lavras, MG, Brazil

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 15期

关键词：

glyphosate; complexes; theoretical calculations; AB-INITIO; COPPER(II) COMPLEXES; DEGRADATION; MANGANESE; SYNTHASE; N-(PHOSPHONOMETHYL)GLYCINE; APPROXIMATION; ABSORPTION; DOCKING; ENERGY;

D O I：

10.1002/qua.23222

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：

Glyphosate is the active component of one of the top-selling herbicides, which is also a potent EPSP synthase inhibitor. The herbicide is absorbed by living tissue and translocated via the phloem, to plant roots and rhizomes. When applied directly into the soil it has low activity, due to the high adsorption by soil constituents. Understanding the specific interactions between metals in the soil and glyphosate is the main step in understanding the low activity of the herbicide when applied directly into the ground and not pulverized. We can observe there is a stability order for both tetrahedral and octahedral complexes between glyphosate and metals: Zn>Cu>Co>Fe>Cr>Al>Ca>Mg. (c) 2012 Wiley Periodicals, Inc.

引用

页码：2752 / 2762

页数：11

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