Banca de QUALIFICAÇÃO: ADENILSON FELIPE SOUSA SILVA

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
DISCENTE: ADENILSON FELIPE SOUSA SILVA
DATA: 10/05/2021
HORA: 15:00
LOCAL: sala virtual - https://meet.google.com/cca-nmgt-ctk
TÍTULO: Estudo computacional da metátese de olefinas catalisada por complexos vanádio-alquilideno
PALAVRAS-CHAVES: Olefin Metathesis, ROMP, vanadium-carbene, DFT e PES
PÁGINAS: 24
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Química Inorgânica
ESPECIALIDADE: Compostos Organo-Metálicos
RESUMO:

Olefin metathesis is an important reaction of organic usually catalyzed by metal-carbene
complexes of Mo and Ru. Nowadays catalysts of 3d metals have received considerable attention since
these metals are abundant, cheap, and show low toxicity. Recently vanadium-carbene complexes with
analogous ligands to those of the Schrock carbenes have been reported as successful catalysts for
the ROMP reaction of norbornene. In this work, we use DFT calculations to understand the reaction
mechanism and the energetic performance of the V(CHSiMe₃)(N-2,6-C₆H₆)[OC(CF₃)₃](PMe₃)₂ (VC)
complex in catalyzing the reaction of ROMP of norbornene. It was observed that the reaction takes place in
the singlet spin surface by means of the classical olefin metathesis mechanism. The deactivation pathways
towards cyclopropanations were considered and showed higher barriers than those for olefin metathesis.
The replacement of the carbene substituent SiMe₃ the substituent CMe₃ was also analyzed, showing no
considerable differences regarding the previous catalysts. The activity of the VC catalyst compared to the
Schrock carbenes showed that the classical catalyst has smaller barriers than the vanadium catalysts.

MEMBROS DA BANCA:
Presidente - 2057327 - EGIL DE BRITO SA
Interno - 1167870 - ALEXANDRE ARAUJO DE SOUZA
Interno - 778.751.253-91 - FRANCISCO DAS CHAGAS ALVES LIMA - UESPI
Externo à Instituição - KATHERINE PAREDES GIL - UTM