Department of Chemistry, Indian Institute of Technology Kanpur , Kanpur 208016, India.
J Phys Chem A. 2014 Jan 16;118(2):526-32. doi: 10.1021/jp4117003. Epub 2014 Jan 6.
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 π 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.
已经根据分子静电势（MESP）中的极小值的特征给出了孤对电子的明确定义。在极小值处的Hessian 的最大特征值及其对应的特征向量被证明可以将孤对电子区域与其他类型的电子定域（如π键）区分开来。对各种其他标量场（如电子密度的拉普拉斯和电子定域函数）所描绘的孤对电子进行了比较研究。此外，还尝试将孤对电子的定义推广到阳离子的情况。
