Conformational-dependent basicity of carvedilol Fragment C: An ab initio study on the primary amine, aminoethoxy-2-methoxy-benzene

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 557-580

  Almeida, David R P ^a   Gasparro, Donna M ^a   Pisterzi, Luca F ^a   Juhasz, Jason R ^a   Fülöp, Ferenc ^b   Csizmadia, Imre G ^a,c,d  

^a UNIVERSITY OF TORONTO   (Canada)

^b UNIVERSITY OF SZEGED   (Hungary)

^c Global Inst Compl Molec Mat Sci   (Canada)

^d UNIVERSITY OF SZEGED   (Hungary)

Author keywords

Aminoethoxy 2 methoxy benzene; Basicity; Carvedilol fragment; Proton affinity; RHF

Indexed keywords

AMINE; BENZENE DERIVATIVE; CARVEDILOL;

AB INITIO CALCULATION; ALKALINITY; CONFERENCE PAPER; CONFORMATIONAL TRANSITION; DRUG CONFORMATION; ENERGY; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR STABILITY; PROTON TRANSPORT; STRUCTURE ACTIVITY RELATION;

EID: 1642533557     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.080     Document Type: Conference Paper

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