Synthesis and Theoretical Study of New Guanylated Cyclophosphazenes and Their Use in the CO2 Fixation into Styrene Carbonate
Autor
Valenzuela, María Luisa
MacLeod-Carey, Desmond
Soto Marfull, Cristian
León-Baeza, José
Martínez, Javier
Antiñolo, Antonio
Carrillo, Fernando
Resumen
Three new guanylated cyclophosphazenes G1–G3 have been synthesized through the catalytic guanylation of three different bi, tetra and hexa (p-aminophenoxy)-cyclophosphazenes by using N,N’-diisopropylcarbodiimide as guanylating agent, ZnEt2 as catalyst and dry tetrahydrofuran as solvent. The resulting products have been characterized by 1H, 13C{1H} and 31P{1H} NMR spectroscopy. The hexaguanylated cyclophosphazenes exhibit a deep purple colour, unusual for this type of compounds. The electronic structure of these compounds was investigated by carrying out density functional calculations at PBE-D3(BJ)/TZP level of theory. The molecular structural analysis reveals that aromatic rings are stacked and time dependent density functional calculations show that a charge transfer electronic transition occurs between the aromatic rings which absorb light around 500–700 nm. Finally, the catalytic usefulness of guanylated cyclophosphazene compounds G1–G3 has been proven by the preparation of styrene carbonate from the reaction between styrene oxide and carbon dioxide.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus. Possible Antibacterial Agents (2021)
Lamazares, Emilio; MacLeod-Carey, Desmond; Miranda, Fernando P.; Mena-Ulecia, Karel (NLM (Medline), 2021-01-13)The search for new antibacterial agents that could decrease bacterial resistance is a subject in continuous development. Gram-negative and Gram-positive bacteria possess a group of metalloproteins belonging to the MEROPS ... -
Article
Adsorption of a Ni single atom catalyst on a pristine nanographene (coronene) and H-H activation. A theoretical study of Ni-SAC (2024)
Bentarcurt, Yenner; MacLeod-Carey, Desmond; Loroño, Marcos; Sánchez, Morella; Ruette, Fernando (Elsevier B.V., 2024)A computational study of a Ni atom in a coronene (Cor) molecule, as a model of a single-atom catalyst (SAC), was carried out using a DFT approach. The adsorption energy results of Ni on Cor (2.31–1.84 eV) are similar to ... -
Article
On the Aromaticity and13 C-NMR Pattern of Pentagonal-Pyramidal Hexamethylbenzene Dication [C6 (CH3 )6 ]2+: A {C5 (CH3 )5 }− –{CCH3 }3+ Aggregate (2022)
Macleod-Carey, Desmond; Muñoz-Castro, Alvaro (MDPI, 2021-12)The experimentally characterized hexamethylbenzene dication C6 (CH3 )62+ shows a pentagonal-pyramidal structure involving a carbon-capped five-membered ring. The structural characterization of this hypercoordination (or ...