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Title: A PHOTOIONIZATION AND MOLECULAR-ORBITAL STUDY OF CYCLOBUTANOL AND CYCLOBUTYLAMINE RADICAL CATIONS
Authors: BOUCHOUX, G ×
ALCARAZ, C
DUTUIT, O
Nguyen, Minh Tho #
Issue Date: 1994
Publisher: ELSEVIER SCIENCE BV
Series Title: International journal of mass spectrometry and ion processes vol:137 pages:93-106
Conference: date:UNIV PARIS 11,LURE,F-91405 ORSAY,FRANCE; UNIV PARIS 11,PHYSICOCHIM RAYONNEMENTS LAB,F-91405 ORSAY,FRANCE; UNIV LOUVAIN,DEPT CHEM,B-3001 LOUVAIN,BELGIUM
Abstract: Dissociative ionization of cyclobutanol, 1 and cyclobutylamine, 2 to produce [CH2=CHX](.+) + C2H4 (X=OH Or NH2) has been studied by photoionization and ab initio molecular orbital calculations. The latter reveal that ionized cyclobutanol and cyclobutylamine are not minimia in their respective potential energy surfaces. It is further concluded that ionization of 1 and 2 leads to the corresponding distonic species [CH(2)CH(2)CH(2)CHX](.+). From the measurement of the first dissociation onset, an accurate determination of the heats of formation of [CH2=CHX](.+) ions is made, i.e. Delta H-f,300(0)[CH2=CHOH](.+) = 768+/-5 kJ mol(-1) and Delta H-f,300(0)[CH2=CHNH2](.+) = 838+/-5 kJ mol(-1), after correction for the thermal energy of the precursor molecules. By combining calculations (at the MP2/6-311G**//UHF/6-31G* + ZPE level) and experiments, heats of formation of the distonic ions have been estimated: Delta H-f,300(0)[CH2CH2CH2CHOH](.+) = 733 kJ mol(-1) and Delta H-f,300(0)[CH2CH2CH2CHNH2](.+) = 792 kJ mol(-1), with a probable error of +/-12 kJ mol(-1).
ISSN: 0168-1176
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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