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Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms

Panpan Zhou1, Paul W Ayers, Shubin Liu

  • 1Department of Pharmaceutical Sciences, University of Kentucky, 375 Biopharm Complex, 789 South Limestone Street, Lexington, Kentucky 40536, USA.

Physical Chemistry Chemical Physics : PCCP
|June 20, 2012
PubMed
Summary

Researchers introduce the natural orbital Fukui function (NOFF), a condensed Fukui function derived from natural bond orbital occupancy. This new metric effectively interprets chemical reaction mechanisms, particularly bond changes in cycloadditions.

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