| Grant number: | 18/13673-7 |
| Support type: | Scholarships in Brazil - Post-Doctorate |
| Effective date (Start): | November 01, 2018 |
| Effective date (End): | October 31, 2021 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Principal researcher: | Francisco Bolivar Correto Machado |
| Grantee: | Vytor Pinheiro Oliveira |
| Home Institution: | Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil |
Abstract Hypervalent iodine compounds have received increased attention from the scientific community because of their versatility as oxidizers and, more recently, as reagents for group transfer reactions of small functional groups such as trifluoromethyl and ethynyl. Hypervalent iodine has reactivity and selectivity comparable to those of the transition metals with the advantage of being less toxic, cheaper, and easier to acquire. Despite these advantages, there still are a few mechanistic studies and limited investigations that attempt to elucidate the relationship between the electronic structure of the reagents and their reactivity. Therefore, the present project aims to conduct a detailed study of the electronic structure and reaction mechanism of hypervalent iodine compounds using innovative computational tools. These tools include: i) local vibrational modes - capable of providing the intrinsic strength of a chemical bond, and ii) the Unified Reaction Valley Approach (URVA) - capable of elucidating the major changes occurring in the electronic structure of the reactants during the many phases of a chemical reaction and the energetic cost associated with these phases. At the end of this project, a new parameter to predict the reactivity of hypervalent compounds will be proposed and novel hypervalent reagents will be suggested. Thus, we expect this project to have a great impact on the development of better and more versatile hypervalent iodine reagents. | |
| News published in Agência FAPESP Newsletter about the scholarship: | |
| TITULO | |
| Articles published in other media outlets (0 total): | |
| More itemsLess items | |
| VEICULO: TITULO (DATA) | |
| VEICULO: TITULO (DATA) | |