The migratory insertion of carbon monoxide and methyl isocyanide into zirconium-carbon and titanium-carbon bonds anchored to a calix[4]arene moiety: A dynamical density functional study

Theoretical Chemistry Accounts

Volumn 110, Issue 3, 2003, Pages 196-204

  De Angelis, Filippo ^a   Fantacci, Simona ^a   Sgamellotti, Antonio ^a   Re, Nazzareno ^b  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF CHIETI   (Italy)

Author keywords

Calix 4 arene moiety; Dynamical density functional calculations; Migratory insertion

Indexed keywords

ALKENE DERIVATIVE; CARBON; CARBON MONOXIDE; CYANIC ACID DERIVATIVE; METHYL GROUP; POLYCYCLIC AROMATIC HYDROCARBON DERIVATIVE; TITANIUM; ZIRCONIUM;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL REACTION; COMPLEX FORMATION; DENSITY; ENERGY TRANSFER; SIMULATION; TECHNIQUE;

EID: 0242690504     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0472-0     Document Type: Article

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