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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.)

Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models

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Menezes da Silva, Vitor H. ; de Lima Batista, Ana Paula ; Navarro, Oscar ; Braga, Ataualpa A. C.
Total Authors: 4
Document type: Journal article
Source: Journal of Computational Chemistry; v. 38, n. 28, p. 2371-2377, OCT 30 2017.
Web of Science Citations: 4

The regioselectivity of the NHC-Pd catalyzed Heck coupling reaction between phenyl bromide and styrene has been investigated using the density functional theory, wave-function (WF)-based methods and two different sizes of model ligands. In addition to the WF methods, the TPSS-D3, B97X-D, BP86-D3, and M06-L density functionals were reliable approaches to be applied, independently of the basis set. Moreover, the NCI analysis showed that weak interactions are important forces to be taken into account when exploring the regioselectivity of this reaction, mainly when a crowded NHC ligand is present. (c) 2017 Wiley Periodicals, Inc. (AU)

FAPESP's process: 13/04813-6 - Mechanistic studies of Heck-Matsuda reactions: a theoretical investigation
Grantee:Vitor Hugo Menezes da Silva
Support type: Scholarships in Brazil - Doctorate
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 type: Research Projects - Thematic Grants
FAPESP's process: 15/22203-6 - N-Heterocyclic Carbene Based Compounds in CO2 Activation: A Computational Approach
Grantee:Ana Paula de Lima Batista
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 15/01491-3 - Theoretical study of cross-coupling reactions: homogeneous and heterogeneous catalysis
Grantee:Ataualpa Albert Carmo Braga
Support type: Regular Research Grants