Naslov
Computational Study of the Acidity of Some Substituted Pyridinium Cations

Autori
Čičak, Helena ; Mihalić, Zlatko ; Picek, Igor ; Foretić, Blaženka ; Lovrić, Jasna

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

Izvornik
XXI. Hrvatski skup kemičara i kemijskih inženjera – Knjiga sažetaka / Novak, Predrag ; Pičuljan, Katarina ; Smolec, Sonja - Zagreb : Petrokemija Kutina, 2009, 64-64

ISBN
978-953-6894-38-3

Skup
XXI. Hrvatski skup kemičara i kemijskih inženjera

Mjesto i datum
Trogir, Hrvatska, 19.04.2009. - 22.04.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
quantum-chemical calculations; acidity; pyridinium cations

Sažetak
The aim of this work was to investigate the acidity of the pyridinium cations using high-level quantum-chemical calculations, and to compare the calculated results to the existing experimental ones. The study included the full optimization and vibrational analysis of all of the conformers of keto and enol forms of 1?6 and all of the conformers of all corresponding deprotonated forms, both in vacuum and water, at B3LYP/6- 311+G(d, p) level of theory. The pKa values were calculated within the framework of a continuum solvation model, using IEF-PCM method. The computational results show that the keto?enol equilibrium is always shifted towards the keto form. Calculated pKa values are in a good agreement with the corresponding experimental values. Based on obtained results it is possible to analyze the influence of structure changes to the studied compounds acidity.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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