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Lone pairs mapping by Laplacian of 3 He NMR chemical shift
Author(s) -
Tupikina Elena Yu.,
Tokhadze Konstantin G.,
Denisov Gleb S.,
Tolstoy Peter M.
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26166
Subject(s) - lone pair , chemistry , phosphine , molecule , computational chemistry , visualization , computer science , data mining , organic chemistry , catalysis
Abstract Results of approbation of a new quantum mechanical approach of lone pairs (LPs) visualization, its optimization and testing on a range of model molecules are presented. The main idea of proposed methodology is using 3 He atom as a probe for investigating electronic shells of species with LPs. As model objects, we consider “classical” examples of hydrogen cyanide, methanimine, ammonia, phosphine, formaldehyde, water, and hydrogen sulfide. It is shown that LPs can be visualized by means of 3D maps of Laplacian of 3 He chemical shift ∇ 2 δ He . NMR calculations could be performed using level of theory as low as B3LYP/6‐31G, allowing for the reduction of computational time without significant loss of quality. Advantages of our approach are discussed in comparison with usual methods of lone pairs visualization (electron localization function, molecular electrostatic potential).