QUANTUM-CHEMICAL COMPARISON OF THE COORDINATION ABILITIES OF B AND Al IN OXIDES WITHIN THE FRAMEWORK OF THE MOLECULAR MODELстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 27 мая 2015 г.
Аннотация:It is known that B, as distinct from Al, is a three-coordinated state in many oxide systems. In theoretical chemistry this difference in the coordination abilities of B and Al is accounted for by the difference in their ion radii. The authors provide a deeper insight into the nature of this phenomenon by a quantum-chemical study of the mechanism and energy of the TO//3 yields TO//4 transitions (i. e. transitions of atoms T equals B and Al from the three- to the four-coordinated state) in simple molecular systems.