Listar Artículos científicos por autor "Parreira, R. L.T."
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Article
Nature of hydride and halide encapsulation in Ag8cages: insights from the structure and interaction energy of [Ag8(X){S2P(OiPr)2}6]+(X = H−, F−, Cl−, Br−, I−) from relativistic DFT calculations (2022)
Guajardo-Maturana, Raúl; Ortolan, Alexandre Osmar; Rodríguez-Kessler, P. L.; Caramori, Giovanni Finoto; Parreira, R. L.T.; Muñoz-Castro, Álvaro (Royal Society of Chemistry, 2022-01-07)Unraveling the different contributing terms to an efficient anion encapsulation is a relevant issue for further understanding of the underlying factors governing the formation of endohedral species. Herein, we explore the ... -
Article
The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations (2020)
Pereira Orenha, Renato; Nagurniak, Glaucio R.; Cachoeira Colaço, Matheus; Finoto Caramori, Giovanni; Jeomar Piotrowski, Maurício; de Araújo Batista, Krys Elly; Muñoz-Castro, Alvaro; de Almeida Silva, Breno; Esteves, Benjamim José; Parreira, R. L.T. (NLM (Medline), 2020-11-07)The recent development of compounds for recognizing ions highlights the applicability of this area. In this work, the simultaneous recognition of cations (Li+, Na+ and K+) and anions (F-, Cl- and I-) using a macrocycle ... -
Article
Theoretical study of chloride complexes with hybrid macrocycles (2021)
Silva, Éder Henrique Da; Pereira Orenha, Renato; Muñoz-Castro, Alvaro; Finoto Caramori, Giovanni; Cachoeira Colaço, Matheus; Guerra Silva, Graziele Capatto; Parreira, R. L.T. (Royal Society of Chemistry, 2021-01-07)Anions show relevant roles in biological routes. The supramolecular chemistry investigates the chemical bonding between two or more molecules and/or ions. Herein, the nature of the bond between chloride anions and macrocycle ...