Issue 28, 2012

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

Abstract

A new condensed form of the Fukui function, the natural orbital Fukui function (NOFF), is proposed and derived from natural bond orbital occupancy. It is defined as the change in natural bond orbital occupancy upon electronic perturbation (electron addition to, or depletion from, a molecular system). Applying NOFF to a series of cycloaddition reactions (e.g., [4 + 2] and [2 + 1] cycloadditions) illustrates the effectiveness of the concept in interpreting bond breakage and formation mechanisms.

Graphical abstract: Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

Supplementary files

Article information

Article type
Paper
Submitted
16 Feb 2012
Accepted
08 May 2012
First published
08 May 2012

Phys. Chem. Chem. Phys., 2012,14, 9890-9896

Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

P. Zhou, P. W. Ayers, S. Liu and T. Li, Phys. Chem. Chem. Phys., 2012, 14, 9890 DOI: 10.1039/C2CP40488E

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