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Pericyclic versus pseudopericyclic reactions. What the Laplacian of the charge density, inverted Delta2rho(r), has to say about it? The case of cycloaddition reactions.

作者信息

Calvo-Losada Saturnino, Quirante Sánchez J J

机构信息

Departamento de Química Física, Facultad de Ciencias, Campus de Teatinos, s/n, Universidad de Málaga, 29071 Málaga, Spain.

出版信息

J Phys Chem A. 2008 Sep 4;112(35):8164-78. doi: 10.1021/jp711565g. Epub 2008 Aug 13.

DOI:10.1021/jp711565g
PMID:18698748
Abstract

The pseudopericyclic character of a group of cycloaddition reactions is theoretically investigated with the quantum theory of atoms in molecules of Bader at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of theory. The analysis of the topology of the Laplacian of the charge density, inverted Delta2rho(r), along the reaction coordinate sets out a clear cut between pericyclic and pseudopericyclic processes and also allows one to account for intermediate cases.

摘要

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引用本文的文献

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J Mol Model. 2017 Nov 9;23(12):337. doi: 10.1007/s00894-017-3500-z.
2
On the regioselectivity of the mononuclear copper-catalyzed cycloaddition of azide and alkynes (CuAAC). A quantum chemical topological study.关于单核铜催化叠氮化物与炔烃环加成反应（CuAAC）的区域选择性：量子化学拓扑研究
J Mol Model. 2014 Apr;20(4):2187. doi: 10.1007/s00894-014-2187-7. Epub 2014 Mar 25.