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

International Journal of Quantum Chemistry

Volumn 112, Issue 3, 2012, Pages 809-822

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

^a FUDAN UNIVERSITY   (China)

Author keywords

1 aza 2 azoniaallene cations; carbodiimides; cycloaddition; density functional calculations; reaction mechanism

Indexed keywords

ACTIVATION BARRIERS; CARBODIIMIDES; CCSD; CONFIGURATION INTERACTIONS; CONSECUTIVE REACTION; COUPLED-CLUSTER CALCULATIONS; CYCLOADDITION REACTION; CYCLOADDUCTS; DENSITY-FUNCTIONAL CALCULATIONS; DFT STUDY; DOMINO REACTIONS; DOUBLE EXCITATIONS; DOUBLE SUBSTITUTION; ELECTRONWITHDRAWING; GASPHASE; MODEL REACTIONS; POLARIZED CONTINUUM MODELS; REACTION MECHANISM; SHIFT REACTIONS; SOLVENT EFFECTS; THEORETICAL RESULT;

CHLORINE; CONTINUUM MECHANICS; CYCLOADDITION; DICHLOROMETHANE; POSITIVE IONS; REACTION KINETICS; SOLVENTS;

DENSITY FUNCTIONAL THEORY;

EID: 84355166804     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23065     Document Type: Article

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