Pregled bibliografske jedinice broj: 123955
Dependence of the relative conformer stability on the ionization state of vitamin c
Dependence of the relative conformer stability on the ionization state of vitamin c // XVIII. hrvatski skup kemičara i kemijskih inženjera / Zrnčević, Stanka (ur.).
Zagreb: Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI) ; Hrvatsko kemijsko drustvo, 2003. str. D5-D5 (poster, domaća recenzija, sažetak, znanstveni)
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Naslov
Dependence of the relative conformer stability on the ionization state of vitamin c
Autori
Vinković Vrček, Ivana ; Vrček, Valerije
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
XVIII. hrvatski skup kemičara i kemijskih inženjera
/ Zrnčević, Stanka - Zagreb : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI) ; Hrvatsko kemijsko drustvo, 2003, D5-D5
Skup
Hrvatski skup kemičara i kemijskih inženjera (18 ; 2003)
Mjesto i datum
Zagreb, Hrvatska, 16.02.2003. - 19.02.2003
Vrsta sudjelovanja
Poster
Vrsta recenzije
Domaća recenzija
Ključne riječi
ascorbic acid; ascorbate; dft; conformation
Sažetak
The relative stability of various conformers of vitamin C were calculated as a function of the ionization state of the molecule. Full geometry optimizations and frequency calculations were performed at the B3LYP/6-31+G(d) level of theory. Protonated ascorbic acid (charge = +1), ascorbic acid (0), ascorbate anion (-1), ascorbate dianion (-2) and dehydroascorbic acid (0) were considered in this comparative study. In the case of ascorbic acid the largest energy difference between conformers is calculated to be less than 6 kcal/mol, while in the case of ascorbate dianion this energy difference is larger than 12 kcal/mol. The stability sequence of the nine staggered conformers of the side chain (generated by rotation about two dihedral angles a and b) is also influenced by the ionization form of vitamin C.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
