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J Phys Chem A. 2013 Apr 11;117(14):3100-8. doi: 10.1021/jp4010345. Epub 2013 Apr 2.

Bond order analysis based on the Laplacian of electron density in fuzzy overlap space.

Author information

1
Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing , Beijing 100083, People's Republic of China.

Abstract

Bond order is an important concept for understanding the nature of a chemical bond. In this work, we propose a novel definition of bond order, called the Laplacian bond order (LBO), which is defined as a scaled integral of negative parts of the Laplacian of electron density in fuzzy overlap space. Many remarkable features of LBO are exemplified by numerous structurally diverse molecules. It is shown that LBO has a direct correlation with the bond polarity, the bond dissociation energy, and the bond vibrational frequency. The dissociation behavior of LBO of the N-N bond in N2 has been studied. Effects of the basis sets, theoretic methods, and geometrical conformations on LBO have also been investigated. Through comparisons, we discussed in details similarities and discrepancies among LBO, Mayer bond order, natural localized molecular orbital bond order, fuzzy overlap population, and electron density at bond critical points.

PMID:
23514314
DOI:
10.1021/jp4010345

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