McLafferty rearrangement of the radical cations of butanal and 3-fluorobutanal: A theoretical investigation of the concerted and stepwise mechanisms

Journal of Computational Chemistry

Volumn 29, Issue 3, 2008, Pages 392-406

  Norberg, Daniel ^a   Salhi Benachenhou, Nessima ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Addition complex; Electron spin resonance; Fragmentation; Hydrogen bonding; Substitution effects

Indexed keywords

CHARGE DISTRIBUTION; DENSITY FUNCTIONAL THEORY; GAMMA RAYS; GIBBS FREE ENERGY; HYDROGEN BONDS; PARAMAGNETIC RESONANCE; POSITIVE IONS; STABILIZATION;

ADDITION COMPLEX; BARRIER HEIGHT; FRAGMENTATION; RADICAL CATIONS; SUBSTITUTION EFFECTS;

FLUORINE COMPOUNDS;

ALDEHYDE; BUTYRALDEHYDE; CATION; ETHYLENE; ETHYLENE DERIVATIVE; FLUORINE DERIVATIVE; FREE RADICAL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE; SURFACE PROPERTY;

ALDEHYDES; CATIONS; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; ETHYLENES; FLUORINE COMPOUNDS; FREE RADICALS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SURFACE PROPERTIES;

EID: 38349096453     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20797     Document Type: Article

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