Synthesis and Theoretical Study of New Guanylated Cyclophosphazenes and Their Use in the CO2 Fixation into Styrene Carbonate

Luisa Valenzuela, Maria; MacLeod-Carey, Desmond; Soto Marfull, Cristian; Leon-Baeza, Jose; Martinez, Javier; Antinolo, Antonio; Carrillo, Fernando

Abstract

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 H-1, C-13{H-1} and P-31{H-1} 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.

Más información

Título según WOS: ID WOS:000769832500002 Not found in local WOS DB
Título de la Revista: JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
Volumen: 32
Número: 5
Editorial: Springer
Fecha de publicación: 2022
Página de inicio: 1724
Página final: 1735
DOI:

10.1007/s10904-022-02264-6

Notas: ISI