KETO-ENOL-TAUTOMERISM AND DISSOCIATION OF IONIZED ACETALDEHYDE AND VINYL ALCOHOL - A G2 MOLECULAR-ORBITAL STUDY

Authors
BERTRAND W BOUCHOUX G
Citation
W. Bertrand et G. Bouchoux, KETO-ENOL-TAUTOMERISM AND DISSOCIATION OF IONIZED ACETALDEHYDE AND VINYL ALCOHOL - A G2 MOLECULAR-ORBITAL STUDY, Rapid communications in mass spectrometry, 12(22), 1998, pp. 1697-1700
Citations number
13
Categorie Soggetti
Spectroscopy,"Chemistry Analytical
Journal title
Rapid communications in mass spectrometry → ACNP
ISSN journal
09514198
Volume
12
Issue
22
Year of publication
1998
Pages
1697 - 1700
Database
ISI
SICI code
0951-4198(1998)12:22<1697:KADOIA>2.0.ZU;2-D
Abstract
Part of the potential energy surface for ionized vinyl alcohol, [CH2=C HOH](.+), 1(.+), acetaldehyde, [CH3CHO](.+), 2(.+), and hydroxycarbene [CH3COH](.+), 3(.+), is calculated at the G2 level of theory. It is c onfirmed that the latter structure is a stable species (predicted 298K heat of formation = 835 kJ/mol) which serves as intermediate during d issociation of 1(.+) and its isomerization to 2(.+). (C) 1998 John Wil ey & Sons, Ltd.