The isomers of dichloromethane and its radical cation: An ab initio exploration of the neutral and charged CH2Cl2 potential energy surfaces

Journal of Molecular Structure: THEOCHEM

Volumn 425, Issue 3, 1998, Pages 207-226

  Lewars, Errol ^a  

^a TRENT UNIVERSITY   (Canada)

Author keywords

Ab initio; Dichloromethane; Dichloromethane isomers; Dichloromethane radical ions; Isodichloromethane

Indexed keywords

EID: 0000410947     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00157-7     Document Type: Article

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41. (a) The structure of radical cations can be quite a tricky problem: see H. Zuilhof, J.P. Dinnocenzo, A.C. Reddy, S. Shaik, J. Phys. Chem., 100 (1996) 15774 for a study of the ethane and propane radical cations; I thank Professor Zuilhof for bringing this work to my attention.
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44. (b) The structure of the dichloromethyl radical cation has apparently not been established, although this species has been experimentally studied: O. Bortolini, M. Hamdan, P. Traldi, Rapid Commun. Mass. Spectrom., 6 (1992) 71; O. Bortolini, A.M. Maccioni, R. Seraglia, P. Traldi, Org. Mass Spectrom., 25 (1990) 247; L. Andrews, F.T. Prochaska, B.S. Ault, J. Am. Chem. Soc., 101 (1979) 9.
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