Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 118, Issue 2, Pages 526-532Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4117003
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Funding
- CSIR [CSC0129]
- Department of Science and Technology (DST)
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A clear-cut definition of lone pairs has been offered in terms of characteristics of minima in molecular electrostatic potential (MESP). The largest eigenvalue and corresponding eigenvector of the Hessian at the minima are shown to distinguish lone pair regions from the other types of electron localization (such as pi bonds). A comparative study of lone pairs as depicted by various other scalar fields such as the Laplacian of electron density and electron localization function is made. Further, an attempt has been made to generalize the definition of lone pairs to the case of cations.
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