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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Computational study of the boraformylation of allenes catalyzed by copper complexes

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Author(s):
Domingos, Ivanna Gisele Rosenda [1] ; Batista, Ana Paula de Lima [2] ; Braga, Ataualpa A. C. [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Grp Quim Computac Aplicada, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil
[2] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, Lab Atividade Biol & Quim Supramol Compostos Coor, Av Bandeirantes 3900, BR-14040901 Ribeirao Preto, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1208, FEB 2022.
Web of Science Citations: 0
Abstract

The bifunctionalization of allenes is a powerful tool with potential for generating many pharmaceuticals, natural products, and biologically active molecules. In this study, theoretical calculations based on the density functional theory (DFT) were used to investigate the mechanism involved in the boraformylation of propadiene catalyzed by an active copper complex bearing a bulky phosphine group as an ancillary ligand. The process was characterized by a four-step mechanism, in which the transition state with the highest energy is that one associated with the substrate addition to the active catalyst, while the largest energy barrier is found to the beta-elimination step. In addition, the non-covalent interaction (NCI) analysis performed over all the transition states unveiled the importance of non-covalent interactions to the entire reaction mechanism. (AU)

FAPESP's process: 17/18238-4 - Catalytic C-H activation reactions: computational study aiming atom efficiency in CO2 fixation
Grantee:Ana Paula de Lima Batista
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 14/25770-6 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes
Grantee:Carlos Roque Duarte Correia
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 15/01491-3 - Theoretical study of cross-coupling reactions: homogeneous and heterogeneous catalysis
Grantee:Ataualpa Albert Carmo Braga
Support Opportunities: Regular Research Grants