Computational study of metal free alcohol dehydrogenation employing frustrated lewis pairs

TitleComputational study of metal free alcohol dehydrogenation employing frustrated lewis pairs
Publication TypeJournal Article
Year of Publication2015
AuthorsMane, MV, Rizvi, MA, Vanka, K
JournalJournal of Organic Chemistry
Volume80
Issue4
Pagination2081-2091
Date PublishedFEB
ISSN0022-3263
Abstract

The catalysis of acceptorless alcohol dehydrogenation (AAD) is an important area of research. Transition metal-based systems are known to be effective catalysts for this reaction, but developing metal free catalytic systems would lead to highly desirable cheaper and greener alternatives. With this in mind, this computational study investigates design strategies than can lead to metal free frustrated Lewis pairs (FLPs) that can be employed for AAD catalysis. A careful study of 36 different proposed FLP candidates reveals that several new FLPs can be designed from existing, experimentally synthesized FLPs that can rival or be even better than state-of-the-art transition metal-based systems in catalyzing the alcohol dehydrogenation process.

DOI10.1021/jo5023052
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

4.785

Divison category: 
Physical and Materials Chemistry