Formation of active species from ruthenium alkylidene catalysts-an insight from computational perspective.

Sliwa, Pawel; Mitoraj, Mariusz P; Sagan, Filip; Handzlik, Jaroslaw.

Afiliação

Sliwa P; Faculty of Chemical Engineering and Technology, Cracow University of Technology, ul. Warszawska 24, 31-155, Kraków, Poland.
Mitoraj MP; Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, ul. Gronostajowa 2, 30-387, Kraków, Poland. mitoraj@chemia.uj.edu.pl.
Sagan F; Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, ul. Gronostajowa 2, 30-387, Kraków, Poland.
Handzlik J; Faculty of Chemical Engineering and Technology, Cracow University of Technology, ul. Warszawska 24, 31-155, Kraków, Poland. jhandz@pk.edu.pl.

J Mol Model ; 25(11): 331, 2019 Nov 07.

Article em En | MEDLINE | ID: mdl-31701244

Palavras-chave

Density functional theory; Extended-transition-state; Grubbs catalysts; Hoveyda-Grubbs catalysts; Natural orbitals for chemical valence; Olefin metathesis

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article