Comparative Quantum-Chemical Analysis of the Structure and Relative Stability of Oxyanions of Main-Group Elements of the Second and Third Periods

The reasons for the difference in coordination numbers of the central atoms (E) in the oxyanions of main-group elements of the second and third periods have been considered using various quantum-chemical methods. Isoelectronic series—triangular EO 3 and tetrahedral EO 4 —have been studied both in the isolated state (ions) and with inclusion of the protonic and cationic environment (acids and salts). Simulation of the elementary act of addition reactions like H k EO 3 + H 2 O = H k + 2 EO 4 (even in this most simplified form) demonstrates that in the case of E(II), these (often strongly endothermic) reactions do not proceed, whereas in the case of E(III) they proceed without barrier. The available few deviations from this experimental fact have been examined. Possible more complex approaches with inclusion of the environment (primarily, water) have been discussed, and the role of various H-bonds has been analyzed. © 2019, Pleiades Publishing, Ltd.

Авторы
Baranov N.I. 1 , Bozhenko K.V. 1 , Breslavskaya N.N.2 , Mikhailova T.Y.2 , Dolin S.P.2
Редакторы
-
Издательство
IAPC Nauka/Interperiodica
Номер выпуска
3
Язык
Английский
Страницы
364-368
Статус
Опубликовано
Подразделение
-
Номер
-
Том
64
Год
2019
Организации
  • 1 Peoples’ Friendship University of Russia, Moscow, 117198, Russian Federation
  • 2 Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991, Russian Federation
Ключевые слова
elementary act of chemical reactions; H-bonds; intra- and intermolecular H-bonds; oxyanions of main-group elements; quantum chemistry
Дата создания
19.07.2019
Дата изменения
19.07.2019
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/38734/