Theoretical Studies of Reactivity and Selectivity in Some Organic Reactions

被引：5

作者：

Meneses, Lorena ^{[1
]}

Araya, Andrea ^{[1
]}

Pilaquinga, Fernanda ^{[1
]}

Espin, Michelle ^{[1
]}

Carrillo, Pamela ^{[1
]}

Sanchez, Freddy ^{[1
]}

机构：

[1] Pontificia Univ Catolica Ecuador, Escuela Ciencias Quim, Quito, Ecuador

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 13期

关键词：

reactivity; selectivity; DFT; BAEYER-VILLIGER OXIDATION; QUANTITATIVE CHARACTERIZATION; MARKOVNIKOV ADDITION; LOCAL HARDNESS; ELECTROPHILICITY; NUCLEOPHILICITY;

D O I：

10.1002/qua.22560

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：

Some organic reactions with biological or commercial interest have been studied by using reactivity and selectivity indices proposed in the density functional theory. The reactions studied include the electrophilic additions, the Baeyer-Villiger oxidations, and the nucleophilic substitutions. For the study, the concepts of electrophilicity and nucleophilicity have been applied as reactivity descriptors. The local hardness has been applied as well as a selectivity descriptor. In this way, the reactivity and selectivity patterns have been studied for the reactants involved in these organic reactions. They have been ranked in theoretical scales which are comparable with experimental scales obtained from kinetic data. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2360-2370, 2010

引用

页码：2360 / 2370

页数：11

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