том 28 издание 48

Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields**

Тип публикацииJournal Article
Дата публикации2022-07-06
SCImago Q1
WOS Q2
БС1
SJR0.803
CiteScore5.8
Impact factor3.6
ISSN09476539, 15213765
General Chemistry
Catalysis
Organic Chemistry
Краткое описание

Intricate behaviour of one‐electron potentials from the Euler equation for electron density and corresponding gradient force fields in crystals was studied. Channels of locally enhanced kinetic potential and corresponding saddle Lagrange points were found between chemically bonded atoms. Superposition of electrostaticand kineticpotentials and electron densityallowed partitioning any molecules and crystals into atomic‐ and potential‐based‐basins;‐basins explicitly account for the electron exchange effect, which is missed for‐ones. Phenomena of interatomic charge transfer and related electron exchange were explained in terms of space gaps between zero‐flux surfaces of‐ and‐basins. The gap between‐ and‐basins represents the charge transfer, while the gap between‐ and‐basins is a real‐space manifestation of sharing the transferred electrons caused by the static exchange and kinetic effects as a response against the electron transfer. The regularity describing relative positions of‐,‐, and‐ basin boundaries between interacting atoms was proposed. The position of‐boundary between‐ and‐ones within an electron occupier atom determines the extent of transferred electron sharing. The stronger an H⋅⋅⋅O hydrogen bond is, the deeper hydrogen atom's‐basin penetrates oxygen atom's‐basin, while for covalent bonds a‐boundary closely approaches a‐one indicating almost complete sharing of the transferred electrons. In the case of ionic bonds, the same region corresponds to electron pairing within the‐basin of an electron occupier atom.

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Shteingolts S. A. et al. Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields** // Chemistry - A European Journal. 2022. Vol. 28. No. 48.
ГОСТ со всеми авторами (до 50) Скопировать
Shteingolts S. A., Stash A., Tsirel’son V. S., Fayzullin R. А. Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields** // Chemistry - A European Journal. 2022. Vol. 28. No. 48.
RIS |
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TY - JOUR
DO - 10.1002/chem.202200985
UR - https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202200985
TI - Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields**
T2 - Chemistry - A European Journal
AU - Shteingolts, Sergey A.
AU - Stash, Adam
AU - Tsirel’son, V. S.
AU - Fayzullin, R. А.
PY - 2022
DA - 2022/07/06
PB - Wiley
IS - 48
VL - 28
PMID - 35638164
SN - 0947-6539
SN - 1521-3765
ER -
BibTex
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BibTex (до 50 авторов) Скопировать
@article{2022_Shteingolts,
author = {Sergey A. Shteingolts and Adam Stash and V. S. Tsirel’son and R. А. Fayzullin},
title = {Real‐Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields**},
journal = {Chemistry - A European Journal},
year = {2022},
volume = {28},
publisher = {Wiley},
month = {jul},
url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202200985},
number = {48},
doi = {10.1002/chem.202200985}
}
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