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