A quantum chemical study of molecular properties and QSPR modeling of oximes, amidoximes and hydroxamic acids with nucleophilic activity against toxic organophosphorus agents

详细信息    查看全文

• 作者：Edilson B. Alencar Filho^a ; ^{edilson.beserra@univasf.edu.br} ; Aline A. Santos^a ; Boaz G. Oliveira^b
• 关键词：α-nucleophiles ; Organophosphorus poisoning ; Intramolecular hydrogen bond ; B3LYP ; QTAIM ; QSPR
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：338-347
• 全文大小：1803 K
• 卷排序：1133

文摘

Molecular modeling at B3LYP/6-31G+(d,p) of oximes, amidoximes and hidroxamic acids. QTAIM calculations characterizing intramolecular hydrogen bonds of oximes and derivatives. QSPR study of α-nucleophiles powerful against organophosphorus poisoning. Intramolecular hydrogen bonds and E-Dragon descriptors related to nucleophilic power.