Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Quantum calculations on the acid catalyzed rearrangements of norborn-5-en-2-one, 7-oxanorborn-5-en-2-one and 7-azanorborn-5-en-2-one - The electron-releasing effect of homoconjugated carbonyl group
 
research article

Quantum calculations on the acid catalyzed rearrangements of norborn-5-en-2-one, 7-oxanorborn-5-en-2-one and 7-azanorborn-5-en-2-one - The electron-releasing effect of homoconjugated carbonyl group

Sordo, Jose Angel
•
Varela-Alvarez, Adrian
•
Giani, Samuele
Show more
2008
Applied Catalysis A-General

Protonation of norbom-5-en-2-one gives 6-oxo-2-norbomyl cation (2) as most stable C7H9O+ cation. Quantum calculations at B3LYP/6-31G(d) level (gas phase, 1 atm, 25 degrees C) predict a C-s-structure for 2 that can be represented as an intramolecular pi-complex (Dewar pi-complex model) of an acetylium ion with an alkene (cyclopent-3-enyl moiety). Isomeric 5-oxo-2-norbornyl (1) cation is calculated to be 16.7 kcal/mol less stable than 2. Part of the relatively high stability of 2 arises from the electron-releasing carbonyl group through n(C=O) <-> sigma <-> 2p(C+) hyperconjugation. This effect is also present in more stable 6-oxo-3-oxa (14) and 6-oxo-3-aza-2-norbornyl cation (19) as these ions are calculated to be 7.4 and 3.3 kcal/ mol, respectively, more stable than their 5-oxo isomers. (c) 2007 Elsevier B.V. All rights reserved.

  • Details
  • Metrics
Type
research article
DOI
10.1016/j.apcata.2007.07.048
Web of Science ID

WOS:000254453100012

Author(s)
Sordo, Jose Angel
Varela-Alvarez, Adrian
Giani, Samuele
Vogel, Pierre  
Date Issued

2008

Published in
Applied Catalysis A-General
Volume

336

Start page

72

End page

78

Subjects

carbocations

•

frangomeric effect

•

hyperconjugation

•

Wagner-Meerwein rearrangement norbornylcation

•

pi-complexes

•

Classical Norbornyl Cation

•

Through-Bond Interactions

•

Derivatives Naked Sugars

•

2-Norbornyl Cation

•

Beta-Carbonyl

•

Alpha-Pinene

•

Nmr-Spectra

•

Gas-Phase

•

Ab-Initio

•

Lone-Pair

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LGSA  
Available on Infoscience
November 30, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/61516
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés