Banca de DEFESA: ARTUR AMASAI MELO DOS SANTOS

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
STUDENT : ARTUR AMASAI MELO DOS SANTOS
DATE: 30/07/2021
TIME: 09:00
LOCAL: meet.google.com/mhd-tufo-qqb
TITLE:

P1-MOF.Rh as a Catalyst for Olefin Hydroformylation: A Computational Study.

KEY WORDS:

P1.MOF-Rh, DFT, Computational Catalysis.

PAGES: 85
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SUMMARY:

In this work, the catalytic potential of the MOF-type material (MOF-Metal Organic Framework), P1.MOF-Rh, in the catalysis of the terminal olefin hydroformylation reaction was evaluated through a computational study based on the density functional theory. All intermediates and transition states involved in the step of inserting the olefin into the Rh-H bond of the catalyst were properly characterized. The study was carried out considering the olefins: 1-propene, 1-butene, 1-pentene, 1-hexene and styrene. The energy results obtained at the BP86-D2/def-TZVP(PCM,)//BP86-D2/LanL2DZ-Rh/Binders:6-311G(d) level indicate that the selectivity of the reaction is already defined in the first step of the reaction, with the coordination of all olefins being thermodynamically favorable processes. The kinetic analysis of the reaction paths that lead to the formation of linear and branched products revealed that the catalyst P1.MOF-Rh is selective for the formation of the linear product in all cases studied, including the reaction with styrene, where the main catalysts used in hydroformylation mostly produce the branched product. Regardless of the olefin, the P1.MOF-Rh catalyst catalyzes the reaction with a high degree of selectivity ranging from 78-89% at 25°C. The results also indicate that this selectivity is not significantly affected by the increase in temperature. The analysis of the main contributions to the catalyst-olefin interaction energy in the respective transition states, linear and branched for each alkene, revealed that the chemical nature of the olefin is a fundamental factor for the selectivity of the reaction catalyzed by the P1.MOF-Rh material .

BANKING MEMBERS:
Presidente - 2343745 - JULIO COSME SANTOS DA SILVA
Interna - 1318707 - ARACELIS JOSE PAMPHILE ADRIAN
Interno - 1348288 - MARIO ROBERTO MENEGHETTI
Externo à Instituição - MATEUS FERNANDES VENÂNCIO - UFBA