Search for tetrylene structures that can exhibit catalytic activity: a quantum chemical approachстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 14 октября 2021 г.
Аннотация:We present the results of a quantum chemical study of a series of tetrylenes (silylenes,germylenes, and stannylenes), aimed at identifying structural and electronic factors aff ectingthe width of the HOMO—LUMO energy gap. Compounds considered in this work containatoms of Group 14 elements in both di- and tricoordinate states due to additional transannularinteraction. They bear substituents bonded to the atom of the Group 14 element through atomswith and without lone electron pairs. It was found that tetrylenes stabilized by both additionaltransannular interaction and direct bonds between the atom of the Group 14 element and theheteroatom containing a lone electron pair (in this situation the ligand acts as n-donor) arecharacterized by wide HOMO—LUMO energy gaps, the gap in stannylenes always being narrowerthan in the related silylenes and germylenes. Localization of the HOMO and LUMO in certaintetrylenes is analyzed.