2 documents found, page 1 of 1
A Química Quântica na compreensão de teorias de Química Orgânica
Leal,Régis Casimiro; Moita Neto,José Machado; Lima,Francisco das Chagas Alves; Feitosa,Chistiane MendesQuantum chemical calculations were performed in order to obtain molecular properties such as electronic density, dipole moment, atomic charges, and bond lengths, which were compared to qualitative results based on the theories of the organic chemistry. The quantum chemistry computational can be a useful tool to support the main theories of the organic chemistry.
Investigação do mecanismo de catálise ROMP do norborneno utilizando métodos de ...
Silva,Carlos Pereira da; Lima,Francisco das Chagas Alves; Leal,Régis Casimiro; Neto,José Machado MoitaThis 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 o...