Naslov
Cyclic Carbamates Through Transition Metal-Catalyzed CO2 Capture – an in-Silico Approach

Autori
Vranješević, Filip ; Kolympadi-Markovic, Maria ; Vrček, Valerije ; Marković, Dean

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni

Skup
IV. simpozij supramolekulske kemije – Supramolecular Chemistry 2021

Mjesto i datum
Zagreb, Hrvatska, 05.12.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
catalysis ; CO2 ; carbamate

Sažetak
Optimization of reaction conditions using in silico methods is a relatively novel approach to organic synthesis. We have evaluated potential substrates for a novel palladium-catalyzed CO2 capture reaction that produces carbamates (Figure 1b) using DFT analysis of reaction thermodynamics and selected several amines that appeared promising. These substrates have been synthesized and are being tested for CO2 capture under a range of experimental conditions and catalysts. If successful, our intramolecular cascade reaction will enable us to produce a complex cyclic carbamate motif in one step using a simple reaction under mild conditions and a very cheap, environmentally friendly reagent (CO2). The mechanism of this reaction will also be studied to further optimize the reaction conditions. Finally, given that cyclic carbamate moieties are often present in small molecule therapeutics (e.g. Efavirenz and Linezolid), reaction products will also be tested for anti-cancer and antibacterial activity.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biotehnologija

POVEZANOST RADA