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Issue 28, 2012
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Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

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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

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Publication details

The article was received on 16 Feb 2012, accepted on 08 May 2012 and first published on 08 May 2012


Article type: Paper
DOI: 10.1039/C2CP40488E
Citation: Phys. Chem. Chem. Phys., 2012,14, 9890-9896
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    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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