| Full text | |
| Author(s): |
Tamega, Giovanna Scalli
;
Costa, Mateus Oliveira
;
Pereira, Ariel de Araujo
;
Ferreira, Marco Antonio Barbosa
Total Authors: 4
|
| Document type: | Journal article |
| Source: | CHEMICAL RECORD; v. N/A, p. 45-pg., 2024-11-05. |
| Abstract | |
Advancements in synthetic organic chemistry are closely related to understanding substrate and catalyst reactivities through detailed mechanistic studies. Traditional mechanistic investigations are labor-intensive and rely on experimental kinetic, thermodynamic, and spectroscopic data. Linear free energy relationships (LFERs), exemplified by Hammett relationships, have long facilitated reactivity prediction despite their inherent limitations when using experimental constants or incorporating comprehensive experimental data. Data-driven modeling, which integrates cheminformatics with machine learning, offers powerful tools for predicting and interpreting mechanisms and effectively handling complex reactivities through multiparameter strategies. This review explores selected examples of data-driven strategies for investigating organic reaction mechanisms. It highlights the evolution and application of computational descriptors for mechanistic inference. (AU) | |
| FAPESP's process: | 21/12394-0 - Sustainable synthetic methods employing catalysis, benign solvents, safer reagents, and bio-renewable feedstock |
| Grantee: | Arlene Gonçalves Corrêa |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 22/11314-5 - Data-driven catalyst design: methodological development and mechanistic studies |
| Grantee: | Marco Antonio Barbosa Ferreira |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 20/10246-0 - Nuclear magnetic resonance spectroscopy: from pulse sequences to structural assignments |
| Grantee: | Claudio Francisco Tormena |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 24/00752-7 - Development of Palladium-Photoredox Catalyzed Trifluoromethylation Reactions Assisted by Statistical Tools |
| Grantee: | Giovanna Scalli Tâmega |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |
| FAPESP's process: | 24/11665-8 - Mechanistic Investigation Involving Amide Bond Formation Reactions between Carboxylic Acids and Amines Catalyzed by Boronic Acids |
| Grantee: | Ariel de Araújo Pereira |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |