Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory

Chemistry - A European Journal

Volumn 10, Issue 20, 2004, Pages 5165-5172

  Polo, Victor ^a   Andres, Juan ^a   Castillo, Raquel ^a   Berski, Slawomir ^a,b   Silvi, Bernard ^c  

^a UNIVERSITAT JAUME I   (Spain)

^b UNIVERSITY OF WROC AW   (Poland)

^c LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

Ab initio calculations; Bond theory; Cycloaddition; ELF (electron localization function); Reaction mechanisms

Indexed keywords

CHEMICAL REACTIONS; COMPUTER SIMULATION; MATHEMATICAL MODELS; NITROGEN; PROBABILITY DENSITY FUNCTION;

ELECTRON LOCALIZATION FUNCTION (ELF) ANALYSIS; FULMINIC ACID; GAS PHASES; SOLVENT EFFECTS;

ELECTRONS;

ACETYLENE; ACID; FULMINIC ACID; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; ELECTRON; MOLECULAR DYNAMICS;

EID: 7044263244     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400161     Document Type: Article

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