Ab initio study of excited state protonation of monosubstituted benzenes

Journal of Molecular Structure: THEOCHEM

Volumn 664-665, Issue , 2003, Pages 309-317

  Antol, Ivana ^a   Eckert Maksić, Mirjana ^a   Klessinger, Martin ^b  

^a RUDER BO KOVI INSTITUTE   (Croatia)

^b UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

CASPT2 CASSCF calculations; CIS geometries; Excited state proton affinities; Substituted benzenes

Indexed keywords

BENZENE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; BINDING AFFINITY; EXCITED STATE PROTON AFFINITY; GEOMETRY; METHODOLOGY; PROTON TRANSPORT;

EID: 0345528219     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.004     Document Type: Article

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