A theoretical study of diazirine (H 2CN 2), diazirinyl radical (HCN 2) and their related cations (H 2CN + +, HCN 2 +: Molecular structure, energetics and ionization potential

Chemical Physics

Volumn 306, Issue 1-3, 2004, Pages 131-141

  Puzzarini, Cristina ^a   Gambi, Alberto ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b UNIVERSITY OF UDINE   (Italy)

Author keywords

Ab initio calculations; Diazirine molecule and cation; Diazirinyl radical and cation; Molecular properties; Thermochemistry

Indexed keywords

AZIRINE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; DISSOCIATION CONSTANT; ENERGY TRANSFER; EQUILIBRIUM CONSTANT; GEOMETRY; HYDROGEN BOND; IONIZATION; MOLECULAR DYNAMICS; THEORETICAL STUDY; THERMAL ANALYSIS;

EID: 5744251587     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.07.024     Document Type: Article

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