Naslov
Experimental and computational approach to catalyzed domino reactions between propargyl alcohols and CO2

Autori
Kolympadi Markovic, Maria ; Vranješević, Filip ; Pavlešić, Tomislav ; Ambrožić, Gabriela ; Vrček, Valerije ; Marković, Dean

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
27th Croatian Meeting of Chemists and Chemical Engineers and 5th Symposium Vladimir Prelog – book of abstracts / Marković, Dean ; Meštrović, Ernest ; Namjesnik, Danijel ; Tomašić, Vesna - Zagreb : Hrvatsko kemijsko društvo, 2021

Skup
27. hrvatski skup kemičara i kemijskih inženjera (27HSKIKI)

Mjesto i datum
Veli Lošinj, Hrvatska, 05.10.2021. - 08.10.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
chemistry ; propargyl alcohols ; domino reactions

Sažetak
Although carbon dioxide is a nontoxic and inert gas, it represents an environmental hazard because it is mainly responsible for the greenhouse effect. On the other hand, due to its abundance and renewability, CO2 is considered as an attractive C1 building block in modern organic synthesis for producing highly valued and biologically active chemicals, such as carbonates and carbamates.[1–4] To overcome the thermodynamical stability of CO2, we have envisaged energetically favored Pd-catalyzed intermolecular domino reactions on suitable propargylic alcohols bearing an aryl halide moiety to produce α-alkylidene cyclic carbonates. Notably, calculations based on density functional theory (DFT) method predict that these reactions are exergonic owned to product stabilization through the formation of additional C-C bonds. Our combined studies -experimental and computational- enable the rational design of new CO2 trapping substrates.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA