Banca de DEFESA: MATHEUS MORATO FERREIRA DE MORAES

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
DISCENTE : MATHEUS MORATO FERREIRA DE MORAES
DATA : 18/04/2023
HORA: 13:00
LOCAL: Sala 302A do Bloco B do Campus de Santo André da Universidade Federal do ABC
TÍTULO:

The d-orbital size and occupancy effects over the theoretical description of transition metal containing compounds

PÁGINAS: 137
RESUMO:

Despite of the large relevancy of transition metal containing compounds to virtually all fields of chemistry, computational modelling them is challenging for the theoretical chemical community. The main features and problems of these compounds, that differ them from systems composed of only representative atoms, arise from their semi-filled d -shell. Moreover, such challenges are aggravated by the large number of atoms that systems with experimental interest usually have. In the present work we apply a large range of highly accurate methods based on multireference wave-functions. The main advantage of these methodologies is the possibility of reaching the exact energy value via the systematical increase of the wave-function expansion. Although there is the possibility of converging to exact energy values, this limit is rarely achieved, due to the large computational cost associated to these methods. Moreover, this cost is substantially increased when the system has transition metal centers, mainly because of the double d-shell effect. In this work we propose an original set of protocols to treat such effect. These protocols are a computationally cheaper alternative to the one usually applied in the specialized literature. The accuracy of our protocols was first tested by electronic structure calculations of diatomic molecules, namely the cobalt monohydride and monofluoride. Our theoretical results showed good accuracy when confronted against experimental and other theoretical values found on the literature. Based on the good results for these small systems, we applied our protocol with best performance to describe a bi-center complex model system containing molybdenum and copper. As in the diatomic case, we were able to reproduce the data found in the literature at a substantially lower computational cost. That way, this work shows that our proposed protocols can accurately describe the electronic structure of transition metal containing compounds. Moreover, they have a positive impact in the calculation time, what allows the modelling of systems that are computationally infeasible using the usual approach.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 312.257.708-90 - YURI ALEXANDRE AOTO - NENHUMA
Membro Titular - Examinador(a) Externo ao Programa - 1350754 - RONEI MIOTTO
Membro Titular - Examinador(a) Externo à Instituição - FRANCISCO BOLIVAR CORRETO MACHADO - ITA
Membro Titular - Examinador(a) Externo à Instituição - NELSON HENRIQUE MORGON - UNICAMP
Membro Titular - Examinador(a) Externo à Instituição - ATAUALPA ALBERT CARMO BRAGA - USP
Membro Suplente - Examinador(a) Interno ao Programa - 1764199 - RODRIGO MAGHDISSIAN CORDEIRO
Membro Suplente - Examinador(a) Externo ao Programa - 2218228 - LUANA SUCUPIRA PEDROZA
Membro Suplente - Examinador(a) Externo à Instituição - ANDRÉ FARIAS DE MOURA - UFSCAR