publicationS
12
Computational assesment on the ability of Heme groups to catalyze carbon dioxide hydrogenation.
Franciscarlos Soares, Égil Sá
In preparation
11
DFT benchmarking for [FeII]-(alkyl/alkylidene/acetylide) complexes.
Leonardo Sousa, Franciscarlos Soares, Alexandre Araújo Souza, Égil Sá
submited
10
Ring-opening metathesis polymerization with vanadium(V) alkylidenes: Survey of initiators, density-functional theory calculations, and functional group tolerance
Wesley S. Farrell, Gabriela Tejeda, Xavier Solans-Monfort, Égil Sá, Konstantin V. Bukhryakov
Journal of Organometallic Chemistry 2023, 122753 link
9
Singlet Spin State Drives [V]-Carbene To Catalyze Olefin Metathesis: A Computational Analysis
Adenilson Sousa-Silva, Katherine Paredes-Gil, José Milton Elias de Matos, Égil Sá
Organometallics 2022, 41,1295 link
8
Computational considerations on the mechanism and stereoselectivity in cyclopropanation reactions via iron-carbenes
Leonardo de S. da Silva, Alexandre Araujo de Souza, Égil Sá
Tetrahedron Letters 2021, 72, 153023 link
7
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study
Francisco Ivan da Silva, Égil Sá and José Milton Elias de Matos
Journal of the Brazilian Chemical Society 2020, 31, 1949 link
6
Structural characterization, antifungal and cytotoxic profiles of quaternized heteropolysaccharide from Anadenanthera colubrina
Fábio de Oliveira Silva Ribeiro, Gisele Santos de Araújo, Maria Gabriela Araújo Mendes, Tatiane Caroline Daboit, Lucas Moreira Brito, Claudia Pessoa, Laís Ramos Monteiro de Lima, Regina Célia Monteiro de Paula, Ruan Sousa Bastos, Jefferson Almeida Rocha, Égil de Brito Sá, Thaisa Cardoso de Oliveira, Antônia Carla de Jesus Oliveira, José Lamartine Soares Sobrinho, José Roberto de Souza de Almeida Leite, Alyne Rodrigues de Araújo, Durcilene Alves da Silva
International Journal of Biological Macromolecules 2020,165, 279 link
5
DFT study of carbene formation and olefin metathesis catalyzed by [RuCl₂(PPh₃)₂(Py)₂] complex
Hudson Gomes Evangelista, Jose Milton Elias de Matos, Égil Sá
Journal of Organometallic Chemistry 2019, 893, 85e92 link
BEFORE UFPI
4
Influence of Ligands and Oxidation State on the Reactivity of Pentacoordinated Iron Carbenes with Olefins: Metathesis versus Cyclopropanation
Égil de Brito Sá, Luis Rodríguez-Santiago, Mariona Sodupe, Xavier Solans-Monfort
Organometallics 2018, 37, 1229 link
3
Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism
Égil de Brito Sá, Albert Rimola, Luis Rodríguez-Santiago, Mariona Sodupe, Xavier Solans-Monfort
Journal of Physical Chemistry A 2018, 122, 1702 link
2
Toward Olefin Metathesis with Iron Carbene Complexes: Benefits of Tridentate σ-Donating Ligands
Égil de Brito Sá, Luis Rodríguez-Santiago, Mariona Sodupe, Xavier Solans-Monfort
Organometallics 2016, 35, 3914 link
1
Ring closing metathesis by Hoveyda–Grubbs catalysts: A theoretical approach of some aspects of the initiation mechanism and the influence of solvent
Égil de Brito Sá, José Milton Elias de Matos
Inorganica Chimica Acta 2015, 426, 20 link