Natural bond orbital analysis of hyperconjugative stabilization effects inthe transition states of cyclohexanone reduction with LiAlH4

Authors
Tomoda, S Senju, T
Citation
S. Tomoda et T. Senju, Natural bond orbital analysis of hyperconjugative stabilization effects inthe transition states of cyclohexanone reduction with LiAlH4, CHEM COMMUN, (5), 1999, pp. 423-424
Citations number
19
Categorie Soggetti
Chemistry
Journal title
CHEMICAL COMMUNICATIONS
ISSN journal
13597345 → ACNP
Issue
5
Year of publication
1999
Pages
423 - 424
Database
ISI
SICI code
1359-7345(19990307):5<423:NBOAOH>2.0.ZU;2-I
Abstract
Natural bond orbital (NBO) analysis of the transition states of cyclohexano ne reduction with LiAlH4 located at the B3LYP/6-31+G(d) level along the int rinsic reaction coordinate (IRC) strongly indicate that the antiperiplanar effect involving the incipient bond may not be important as a controlling f actor of pi-facial selection in carbonyl reduction.