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Can we merge the weak and strong tetrel bonds? Electronic features of tetrahedral molecules interacted with halide anionsстатья
- Авторы: Bartashevich Ekaterina V., Mukhitdinova Svetlana E., Klyuev Iliya V., Tsirelson Vladimir G.
- Журнал: Molecules
- Том: 27
- Год издания: 2022
- Издательство: MDPI
- Местоположение издательства: Basel, Switzerland
- Номер статьи: 5411
- DOI: 10.3390/molecules27175411
- Аннотация: Using the orbital-free quantum crystallography approach, we have disclosed the quantita-tive trends in electronic features for bonds of different strength formed by tetrel (Tt) atoms in stable molecular complexes consisting of electrically neutral tetrahedral molecules and halide anions. We have revealed the role of electrostatic and exchange-correlation compo-nents of the total one-electron static potential that are determined by the equilibrium atomic structure, and by kinetic Pauli potential, which reflects spin-depended electron motion features of the weak and strong bonds. The gap between extreme positions in electrostatic and total static potentials along the line linking the Tt atom and halide anion is wide for weak bonds and narrow for strong ones. It is in very good agreement with the number of minima in Pauli potential between bounded atoms. This gap exponentially correlates with exchange-correlation potential in various series with a fixed nucleophilic fragment. A criterion for categorizing the noncovalent tetrel bonds (TtB) based on the potential features is suggested.
- Добавил в систему: Цирельсон Владимир Григорьевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | 2022_Molecules.__The_Weak_and_Strong_Tetrel_Bonds_sHrl0cA.p… | 2022_Molecules.__The_Weak_and_Strong_Tetrel_Bonds_sHrl0cA.p… | 1,2 МБ | 27 августа 2022 [tsirelson] | |
| 2. | Полный текст | 2022_Molecules.__The_Weak_and_Strong_Tetrel_Bonds.pdf | 1,2 МБ | 27 августа 2022 [tsirelson] |