Quantum chemical studies on tautomerization of uric acid

Demir, TA; Ogretir, C; Gorgun, KAMURAN; Yaman, A

doi:10.1016/j.theochem.2004.04.061

Quantum chemical studies on tautomerization of uric acid

Atıf İçin Kopyala

Demir T., Ogretir C., Gorgun K., Yaman A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.684, ss.149-157, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 684
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.04.061
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.149-157
Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

The preferred tautomeric form of biologically active uric acid molecule was predicted using the gas phase semi-empirically calculated relative stabilities, aqueous phase calculated acidity constants and the other molecular properties. The obtained results had indicated that the trioxo, dioxo or monooxo forms are favored over the dihydroxy, monohydroxy or trihydroxy forms tautomerically, successively for ring-chain tautomerizm. The same trend, however, was not observed for annular the tautomerizm. (C) 2004 Elsevier B.V. All rights reserved.