Banca de DEFESA: LUCAS ABREU DO NASCIMENTO

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE: LUCAS ABREU DO NASCIMENTO
DATA: 09/11/2015
HORA: 08:30
LOCAL: UESPI
TÍTULO:

NATUREZA DA LIGAÇÃO M–NO NO COMPLEXO TRANS-[M(NO)(OXA-AZA)L]ⁿ (M=FE^II OU RU^II; L=Cl^‑, H₂O OU CN^- E OXA-AZA = OXA-AZAMACROCICLICO): UMA INVESTIGAÇÃO TEÓRICA.

PALAVRAS-CHAVES:

Nitrosyl complex, DFT Calculation, CDA, EDA.

PÁGINAS: 79
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

In this work Density Functional Theory (DFT) calculation were performed to investigate the of structure of trans-[M(NO)(oxa-aza)L]ⁿ complex. When formed M = Fe^IIor Ru^II and L=Cl^-, H₂O or CN^‑ this in relation the state redox of nitric oxide (NO), which can be state neutral (NO^●), oxidized (NO⁺) or reduced (NO^-), aiming at understanding the behavior of the M–NO bond. With the aim of define as level theory best characterized of geometrical parameters were calculation in method B3LYP, BP86 or PBE1PBE and set base lanl2dz and SDD. The method and base which best describes the structure was PBE1PBE/SDD. Among the different state of spin, in other words, different multiplicities the complexes can be, the complex formed for iron have a greater preference in lower energy for spin down and geometric hexacoordinate. As for ruthenium the complex have a greater preference for spin high and geometric hexacoordinate. Analyzing Charge Dissociate Analysis (CDA) and Energy Dissociate Analysis (EDA) show M–NO bond, independent for metal ligand, nitrosyl species interact more strongly with the state redox in reduced NO^-, in other words, complexes in the oxidized state is a weak donor of NO. This effect is enhanced when CN is in trans position to NO.

MEMBROS DA BANCA:
Interno - 778.751.253-91 - FRANCISCO DAS CHAGAS ALVES LIMA - UESPI
Interno - 1167538 - JOSE MACHADO MOITA NETO
Interno - 1508806 - WELTER CANTANHEDE DA SILVA
Externo à Instituição - ANTONIO DE MACEDO FILHO - UESPI