The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength.

Chakalov, Edem R; Tupikina, Elena Yu; Ivanov, Daniil M; Bartashevich, Ekaterina V; Tolstoy, Peter M

Chakalov, Edem R; Tupikina, Elena Yu; Ivanov, Daniil M; Bartashevich, Ekaterina V; Tolstoy, Peter M.

Afiliação

Chakalov ER; Institute of Chemistry, St. Petersburg State University, 198504 St. Petersburg, Russia.
Tupikina EY; Institute of Chemistry, St. Petersburg State University, 198504 St. Petersburg, Russia.
Ivanov DM; Institute of Chemistry, St. Petersburg State University, 198504 St. Petersburg, Russia.
Bartashevich EV; Chemistry Department, South Ural State University, 454080 Chelyabinsk, Russia.
Tolstoy PM; Institute of Chemistry, St. Petersburg State University, 198504 St. Petersburg, Russia.

Molecules ; 27(15)2022 Jul 28.

Article em En | MEDLINE | ID: mdl-35956799

Palavras-chave

31P NMR; QTAIM; bond strength; density functional theory; electron density; electrostatic potential; halogen bond; interaction energy; phosphine oxide

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article