Quantum chemical studies on prototropic tautomerisation and protonation behaviour of 6-propyl-2-thiouracil

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

doi:10.1016/j.theochem.2004.03.027

Quantum chemical studies on prototropic tautomerisation and protonation behaviour of 6-propyl-2-thiouracil

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

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.679, ss.33-43, 2004 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 679
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.03.027
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.33-43
Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

The preferred tautomeric form and protonation path of biologically active 6-propyl-2-thiouracil molecule was predicted using gas phase calculated relative stabilities, proton affinities and aqueous phase calculated acidity constants. It was predicted that 3H-forms were favored over 1H-forms in annular-tautomerism and oxo-thione forms favored over hydroxy-thiol forms in ring-chain tautomerism. (C) 2004 Elsevier B.V. All rights reserved.