4.5 Article

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

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SPRINGER
DOI: 10.1007/s10904-022-02264-6

关键词

Guanidine; Cyclophosphazene; Organocatalyst; Styrene carbonate

资金

  1. Ayudas para estancias de investigadores invitados en la UCLM para el ano 2017
  2. Fondo Apoyo a la Investigacion-Universidad Autonoma de Chile [DIUA122-2018]
  3. Fondo Apoyo a la Investigacion-Universidad Autonoma de Chile
  4. CONICYT FONDECYT POSDOCTORADO Project [3180073]

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Three new guanylated cyclophosphazenes were synthesized through catalytic guanylation of different cyclophosphazenes. The resulting compounds were characterized by NMR spectroscopy and their electronic structures were investigated. These compounds exhibit a deep purple color and show charge transfer electronic transitions between aromatic rings.
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.

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