Theoretical study on hydration of symmetrically different diazanaphthalenes

Journal of Molecular Structure: THEOCHEM

Volumn 719, Issue 1-3, 2005, Pages 115-118

  Spedaletti, César A ^a   Estrada, Mario R ^a   Zamarbide, Graciela N ^a   Garro, Juan C ^a   Ponce, Carlos A ^a   Tomas Vert, Francisco ^b  

^a UNIVERSIDAD NACIONAL DE SAN LUIS   (Argentina)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

DFT and MP2 ab initio calculations; Diazanaphthalene; Geometry optimization; HF; Hydration; Protonation; Quinazoline; Quinoxaline

Indexed keywords

CATION; NAPHTHALENE DERIVATIVE; QUINAZOLINE DERIVATIVE; QUINOXALINE DERIVATIVE;

ARTICLE; CHEMICAL PROCEDURES; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; GEOMETRY; HYDRATION; PROTON TRANSPORT; THEORETICAL STUDY;

EID: 15944415387     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.08.056     Document Type: Article

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