Banca de QUALIFICAÇÃO: GUSTAVO DE ALMEIDA ANDOLPHO

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE: GUSTAVO DE ALMEIDA ANDOLPHO
DATA: 24/11/2023
HORA: 08:00
LOCAL: meet.google.com/nmw-tvqm-rry
TÍTULO:

Investigating Pnictogen Bonds: Impact on Molecular Interactions and Spin-Spin Coupling Constants in Organophosphorus Systems

PALAVRAS-CHAVES:

Chemical warface agents; AIM analysis; NBO analysis; P-O Bonding; Pnictogen-bond interactio

PÁGINAS: 69
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
RESUMO:

This study addresses a comprehensive assessment of the interaction between chemical warfare agents (CWA) and acetylcholinesterase (AChE) systems, focus on the intriguing pnictogen-bond interaction (PnB). Utilizing the crystallographic data from the Protein Data Bank pertaining to the AChE-CWA complex involving GB, GF, GP, and VX agents, the CWA is systematically displaced by increments of 0.1Å along the P-O bond axis, extending its distance by 4Å from the original position. The AIM analysis was carried out and consistently revealed the presence of a significant interaction along the P-O bond. Investigating the intrinsic nature of the PnB, the NBO analysis unearthed the contribution of orbital factors to the overall energy of the system. Strikingly, this observation challenges the conventional σ-hole explanation commonly associated with such interactions. This finding adds a layer of complexity to understanding of PnB, encouraging further exploration into the underlying mechanisms governing these intriguing chemical phenomena.

MEMBROS DA BANCA:
Interno - THAÍS APARECIDA SALES - UFLA (Membro)
Presidente - TEODORICO DE CASTRO RAMALHO (Membro)
Interno - MATHEUS PUGGINA DE FREITAS (Membro)
Interno - ELAINE FONTES FERREIRA DA CUNHA (Suplente)
Interno - DAIANA TEIXEIRA MANCINI - UFLA (Membro)