Naslov
Acidity and Basicity of alpha-Amino Acids by the COSMO, COSMO-RS and Modified Cluster-Continuum Methods. Part 1. Glycine, Alanine and Proline

Autori
Peran, Nena

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, pp prezentacija, znanstveni

Skup
Ljetna škola znanstvene komunikacije

Mjesto i datum
Split, Hrvatska, 12.07.2010. - 16.07.2010

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
amino acid; acidity; basicity; solvent effect; isodesmic reaction

Sažetak
The problem of calculation of the basicity (pKA1) and acidity (pKA2) constants of glycine (Gly), alanine (Ala) and proline (Pro) is addressed by the COSMO, COSMO.RS and newly developed modified cluster continuum model (MCCM). The latter is based on the clusters of zwitterions and ions of Gly, Ala and Pro formed by a number of H2O molecules via hydrogen bridges. The number of hydrogen bridges should be preserved in isodesmic reactions describing protonation and deprotonation processes as well as solvation of the proton. Selection of the number of water molecules forming the first microsolvation shell is briefly discussed. Agreement with the measured experimental data is pretty good for all three approaches.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA