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Lone pairs mapping by Laplacian of 3He NMR chemical shift. / Tupikina, Elena Yu; Tokhadze, Konstantin G.; Denisov, Gleb S.; Tolstoy, Peter M.

в: Journal of Computational Chemistry, Том 41, № 12, 05.05.2020, стр. 1194-1199.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Tupikina, EY, Tokhadze, KG, Denisov, GS & Tolstoy, PM 2020, 'Lone pairs mapping by Laplacian of 3He NMR chemical shift', Journal of Computational Chemistry, Том. 41, № 12, стр. 1194-1199. https://doi.org/10.1002/jcc.26166

APA

Tupikina, E. Y., Tokhadze, K. G., Denisov, G. S., & Tolstoy, P. M. (2020). Lone pairs mapping by Laplacian of 3He NMR chemical shift. Journal of Computational Chemistry, 41(12), 1194-1199. https://doi.org/10.1002/jcc.26166

Vancouver

Tupikina EY, Tokhadze KG, Denisov GS, Tolstoy PM. Lone pairs mapping by Laplacian of 3He NMR chemical shift. Journal of Computational Chemistry. 2020 Май 5;41(12):1194-1199. https://doi.org/10.1002/jcc.26166

Author

Tupikina, Elena Yu ; Tokhadze, Konstantin G. ; Denisov, Gleb S. ; Tolstoy, Peter M. / Lone pairs mapping by Laplacian of 3He NMR chemical shift. в: Journal of Computational Chemistry. 2020 ; Том 41, № 12. стр. 1194-1199.

BibTeX

@article{c4eb19af61404472b763f467e587604c,
title = "Lone pairs mapping by Laplacian of 3He NMR chemical shift",
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 3He 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 3He chemical shift ∇2δHe. 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).",
keywords = "He NMR, ELF, lone pairs, MESP, outer electronic shell, He-3 NMR, TOPOLOGICAL ANALYSIS, PHYSICAL BASIS, ATOMS, ELECTRON LOCALIZATION FUNCTION, ELECTROSTATICS",
author = "Tupikina, {Elena Yu} and Tokhadze, {Konstantin G.} and Denisov, {Gleb S.} and Tolstoy, {Peter M.}",
year = "2020",
month = may,
day = "5",
doi = "10.1002/jcc.26166",
language = "English",
volume = "41",
pages = "1194--1199",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "12",

}

RIS

TY - JOUR

T1 - Lone pairs mapping by Laplacian of 3He NMR chemical shift

AU - Tupikina, Elena Yu

AU - Tokhadze, Konstantin G.

AU - Denisov, Gleb S.

AU - Tolstoy, Peter M.

PY - 2020/5/5

Y1 - 2020/5/5

N2 - 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 3He 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 3He chemical shift ∇2δHe. 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).

AB - 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 3He 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 3He chemical shift ∇2δHe. 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).

KW - He NMR

KW - ELF

KW - lone pairs

KW - MESP

KW - outer electronic shell

KW - He-3 NMR

KW - TOPOLOGICAL ANALYSIS

KW - PHYSICAL BASIS

KW - ATOMS

KW - ELECTRON LOCALIZATION FUNCTION

KW - ELECTROSTATICS

UR - http://www.scopus.com/inward/record.url?scp=85078996912&partnerID=8YFLogxK

U2 - 10.1002/jcc.26166

DO - 10.1002/jcc.26166

M3 - Article

C2 - 32022314

AN - SCOPUS:85078996912

VL - 41

SP - 1194

EP - 1199

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 12

ER -

ID: 53383853