GAS PHASE H/D EXCHANGE OF SODIATED AMINO ACIDS: WHY DO WE SEE ZWITTERIONS? (CROSBI ID 508474)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Rožman, Marko ; Bertoša, Branimir ; Klasinc, Leo ; Srzić, Dunja
engleski
GAS PHASE H/D EXCHANGE OF SODIATED AMINO ACIDS: WHY DO WE SEE ZWITTERIONS?
The gas phase interaction of sodiated amino acids and sodiated amino acid methyl esters with various deuterium donors is investigated by combining results of H/D exchange reactions with those from density functional theory and molecular dynamics calculations. Discrepancy between experimentally and theoretically obtained structures for sodium cationized amino acids is explained by deuterium donor caused perturbation of the most stable amino acid conformation. Detailed study of H/D exchange mechanism on sodiated amino acids shows that prior to H/D exchange reaction there is a quasi energy free transition from a charge solvated to zwitterionic structure of the amino acid. Although the computation refers to the system AlaNa+ and D2O, this mechanism applies to all amino acids, except those where a functional side chain group takes part in the perturbation process. The suggested perturbation mechanism applies also for other deuterium donors such as CD3OD or even ND3 and indicates that a single water molecule suffices to convert the sodiated amino acid from charge solvated to zwitterionic form.
H/D exchange; sodiated amino acids; reaction mechanism
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o prilogu
2005.
objavljeno
Podaci o matičnoj publikaciji
Brno: SET for Europe
Podaci o skupu
The 2005 Younger European Chemists Conference
predavanje
30.08.2005-04.09.2005
Brno, Češka Republika