Density-functional calculations have been carried Out On a metathesis-like reaction between W-2(OR)(6) (R = alkyl) and alkynes to give tungsten alkylidyne complexes. Two possible pathways have been taken into consideration: (i) a parallel approach between the reactants to give 1,2 -ditungstenacyclobutadiene; (ii) a perpendicular approach to yield a ditungstenatetrahedrane which then flattens giving a 1,3-ditungstenacyclobutadiene. The electronic structure of the compounds involved in the reaction, as well as several energy profiles corresponding to the formation and decomposition of these species, have been investigated in order to study the thermodynamics and kinetics of the metathesis-like reaction. The inclusion of relativistic effects is crucial in order to understand how the reaction proceeds.

Theoretical study of the metathesis-like reaction between ditungsten hexaalkoxides and alkynes

RE, Nazzareno;
1997-01-01

Abstract

Density-functional calculations have been carried Out On a metathesis-like reaction between W-2(OR)(6) (R = alkyl) and alkynes to give tungsten alkylidyne complexes. Two possible pathways have been taken into consideration: (i) a parallel approach between the reactants to give 1,2 -ditungstenacyclobutadiene; (ii) a perpendicular approach to yield a ditungstenatetrahedrane which then flattens giving a 1,3-ditungstenacyclobutadiene. The electronic structure of the compounds involved in the reaction, as well as several energy profiles corresponding to the formation and decomposition of these species, have been investigated in order to study the thermodynamics and kinetics of the metathesis-like reaction. The inclusion of relativistic effects is crucial in order to understand how the reaction proceeds.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11564/290857
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 8
  • ???jsp.display-item.citation.isi??? 7
social impact