Investigation of the ROMP catalysis mechanism of norbornene using methods of density functional

Quimica nova

Silva, Carlos Pereira da¹  Lima, Francisco das Chagas Alves²  Neto, José Machado Moita³  Leal, Régis Casimiro³ 

[1]Instituto Federal de Educação, Ciência e Tecnologia do Piauí, Teresina, Brasil

[2]Universidade Estadual do Piauí, Teresina, Brasil

[3]Universidade Federal do Piauí, Teresina, Brasil

关键词: ROMP-;    metathesis;    molecular modeling;    DFT.;   

DOI  :  10.1590/S0100-40422010000700004

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

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 metilydene (Cl2(PCy3)2Ru=CH2 real model. It was found that the metathesis reaction proceeds via associative mechanism (catalyst-norbonene) followed by dissociative substitution of a phosphine ligand with norbonene, 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.

【 授权许可】

CC BY