Can molecular cages be effective at small molecule activation? a computational investigation

TitleCan molecular cages be effective at small molecule activation? a computational investigation
Publication TypeJournal Article
Year of Publication2013
AuthorsKuriakose, N, Vanka, K
JournalInorganic Chemistry
Volume52
Issue8
Pagination4238-4243
Date PublishedAPR
ISSN0020-1669
Abstract

Several approaches have been investigated in recent years in the area of small molecule activation. The current work introduces a new concept in this field: that of molecular cages, containing only main group elements, serving to activate small molecules. Full quantum mechanical calculations employing DFT/SCS-MP2 methods indicate that recently synthesized Ga-N cage compounds would be excellent candidates for mediating in important reactions such as the catalysis of ammonia borane dehydrogenation. The current work therefore opens up exciting new possibilities in small molecule activation research.

DOI10.1021/ic3019887
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

4.794

Divison category: 
Physical and Materials Chemistry