Naslov
Quantum Chemical Investigation of 2-(methylideneamino)acetonitrile

Autori
Kalinovčić, Petra ; Jović, Ozren ; Hrenar, Tomica

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

Skup
9th European Conference on Computational Chemistry

Mjesto i datum
Sopron, Mađarska, 01.09.2013. - 05.09.2013

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
Anharmonic calculation; 2-(methylideneamino)acetonitrile

Sažetak
2-(methylideneamino)acetonitrile (methyleneaminoacetonitrile, MAAN) is molecule that can react with amino acids and facilitate the formation of peptides. These reactions allow its possible role in chemical evolution, e.g. prebiotic synthesis of amino acids. Vibrational spectra of commercially obtained MAAN were measured and conformational analysis of monomeric and trimeric form of MAAN was performed by stohastic search. Assignment of vibrational spectra has been carried out by comparing experimental and calculated harmonic and anharmonic vibrational frequencies obtained by using density functional theory and second order Møller‐Plesset perturbation theory. In addition, harmonic spectra were calculated by using coupled cluster theory. Based on the assignment of vibrational spectra, it was confirmed that MAAN exist exclusively in trimeric form.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA