Influence of sigma-hyperconjugative interactions on 13C substituent chemical shifts experimental and theoretical study in 1-X,3-CH3-bicyclo[1.1.1]pentanes

Influence of sigma-hyperconjugative interactions on 13C substituent chemical shifts : experimental and theoretical study in 1-X,3-CH3-bicyclo[1.1.1]pentanes

Copyright 2004 John Wiley & Sons, Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 42 Spec no(2004) vom: 18. Okt., Seite S202-6
1. Verfasser: Contreras, Rubén H (VerfasserIn)
Weitere Verfasser: Esteban, Angel L, Díez, Ernesto, Della, Ernest W, Lochert, Ian J
Format: Aufsatz
Sprache:English
Veröffentlicht: 2004
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article
Beschreibung
Zusammenfassung:Copyright 2004 John Wiley & Sons, Ltd.
(13)C chemical shifts were measured for 18 1-X,3-CH(3)-bicyclo[1.1.1]pentanes and the corresponding (13)C substituent chemical shifts (SCSs) were compared with those measured previously for the corresponding 1-X-bicyclo[1.1.1]pentanes. DFT-B3LYP calculations of GIAO magnetic shielding constants and of natural bond orbitals were carried out in order to gain an insight into factors defining the observed differences in (13)C SCSs in both series. These differences are rationalized in terms of substituent effects on sigma-hyperconjugative interactions
Beschreibung:Date Completed 14.04.2005
Date Revised 14.09.2004
published: Print
Citation Status PubMed-not-MEDLINE
ISSN:1097-458X