Naslov
Computational Study of Reactivity of Guanidine Substituted sym-Tetrazines in Cycloaddition Reactions

Autori
Briš, Anamarija ; Murata, Yasujiro ; Hashikawa, Yoshifumi ; Margetić, Davor

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, 205-205

Skup
27. hrvatski skup kemičara i kemijskih inženjera (27HSKIKI) ; 5. simpozij Vladimir Prelog

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

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
sym-tetrazines ; cycloaddition ; guanidine

Sažetak
With the aim to apply sym-tetrazines (1, 2, 4, 5- tetrazines) in catalyst-free functionalizations of norbornenes (bioorthogonalizations) and preparation of functional organic materials (fullerenes), a systematic computationational study was carried out. In particular, the cycloaddition properties of novel 2-pyridyl-sym- tetrazines bearing a guanidine functional group were studied computationally in inverse electron demand Diels-Alder [4+2] cycloaddition reactions with norbornenes and fullerene C60. Density functional theory calculations (DFT) with B3LYP and M06-2X functionals were carried out employing the 6-31G* and 6-311+G** basis sets.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA