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AbstractAbstract
[en] This work presents a density functional theory study of the norbornene ROMP metathesis reactions. The energies have been calculated in a Grubbs catalyst model Cl2(PH3)2Ru=CH2. The geometries and energy profile are similar to the Grubbs methylidene (Cl2(PCy3)2Ru=CH2 real model. It was found that the metathesis reaction proceeds via associative mechanism (catalyst-norbornene) followed by dissociative substitution of a phosphine ligand with norbornene, giving a monophosphine complex. The results are in reasonable agreement with the available experimental data. The dissociation energy of the phosphines is predicted to be 23.2 kcal mol-1. (author)
Original Title
Investigacao do mecanismo de catalise ROMP do norborneno utilizando metodos de funcional de densidade
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Source
Available from http://www.scielo.br/pdf/qn/v33n7/a04v33n7.pdf
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Journal Article
Journal
Quimica Nova On-Line; ISSN 1678-7064;
; v. 33(7); p. 1444-1448

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