ITEM METADATA RECORD
Title: UNIMOLECULAR CHEMISTRY OF PROTONATED ETHYL CYANIDE AND ETHYL ISOCYANIDE - AN EXPERIMENTAL AND MOLECULAR-ORBITAL STUDY
Authors: BOUCHOUX, G ×
Nguyen, Minh Tho
LONGEVIALLE, P #
Issue Date: 1992
Publisher: AMER CHEMICAL SOC
Series Title: Journal of the American Chemical Society vol:114 issue:25 pages:10000-10005
Conference: date:UNIV LEUVEN,DEPT CHEM,B-3001 LOUVAIN,BELGIUM; CNRS,INST CHIM SUBST NAT,F-91190 GIF SUR YVETTE,FRANCE
Abstract: The unimolecular reactivity of both protonated forms of ethyl cyanide (1) and ethyl isocyanide (2) in the gas phase has been examined experimentally using deuterium labeling and mass analyzed ion kinetic energy spectrometry. It has been shown that both species isomerize into weak pi-complexes between ethene and HCNH+ (3 and 4), which may further dissociate or interconvert either by reorientation or by cycloaddition-cycloreversion. Relevant portions of the C3H6N+ potential energy surface have been explored using ab initio molecular orbital calculations up to the MP2/6-311++G**//MP2/6-31G** + ZPE level. These data provide new examples of the 1,2 elimination processes which require the intermediacy of loosely bound ion-neutral complexes. This study is also of interest in interstellar and planetary atmosphere chemistry, particularly in view of the possible formation of ethyl isocyanide along with ethyl cyanide by dissociative recombination of both protonated forms 2 or 1, respectively.
ISSN: 0002-7863
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy

 




All items in Lirias are protected by copyright, with all rights reserved.

© Web of science