|
ИСТИНА |
Войти в систему Регистрация |
Интеллектуальная Система Тематического Исследования НАукометрических данных |
||
Coordination Chemistry Reviews 549 (2026) 217243.https://doi.org/10.1016/j.ccr.2025.217243статья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Bartashevich Ekaterina, Tsirelson Vladimir
- Журнал: Coordination Chemistry Reviews
- Том: 549
- Год издания: 2026
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Номер статьи: 217243
- DOI: 10.1016/j.ccr.2025.217243
- Аннотация: We discuss the recently suggested concepts and methods, which were developed at the intersection of the Quantum Theory of Atoms in Molecules and Orbital-Free Density Functional Theory and turned out to be fruitful for understanding the nature and types of chemical bonds on the basis of physically meaningful kinetic and static one-electron potentials. These are the Pauli, Weizsacker, electrostatic and exchange potentials, approximated by the analytical OF-DFT expressions. The theoretical principles and approximations are followed by characterization of bonding properties in molecular crystals and coordination compounds through the consideration of the disposition of extremes of these potentials along the bond lines in relation to zero-ux surfaces, which dene atomic basins. These can be extracted from both theoretical and experimental electron density and its derivatives. Moreover, they allowed formulating the electronic criterion for noncovalent bonds categorizing. The descriptors based on one-electron potentials, which help to distinguish between the strong noncovalent and weakened covalent bonds are discussed as well.
- Добавил в систему: Цирельсон Владимир Григорьевич