A DFT study on the mechanisms for the cycloaddition reactions between 1-aza-2-azoniaallene cations and acetylenes

Journal of Molecular Modeling

Volumn 19, Issue 1, 2013, Pages 83-95

  Wang, Jing Mei ^a   Li, Zhi Ming ^a   Wang, Quan Rui ^a   Tao, Feng Gang ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

1 aza 2 azoniaallene cations; Acetylenes; Cycloaddition; Density functional calculations; Reaction mechanism

Indexed keywords

ACETYLENE; ALLENE DERIVATIVE; CATION; DICHLOROMETHANE; PYRAZOLE;

ARTICLE; CHEMICAL PARAMETERS; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTROPHILICITY; MOLECULAR STABILITY; NUCLEOPHILICITY; POLARIZATION; PRIORITY JOURNAL; REGIOSELECTIVITY; THERMODYNAMICS;

EID: 84962360272     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1521-1     Document Type: Article

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