Investigation of the structure of and the properties of the potentially tautomeric 1,2,3,4-tetrahydro-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazine-1,4-diones in the gaseous and aqueous phases using the AM1 semi-empirical method

Guven, A; Ogretir, C

doi:10.1016/s0166-1280(98)00072-4

Investigation of the structure of and the properties of the potentially tautomeric 1,2,3,4-tetrahydro-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazine-1,4-diones in the gaseous and aqueous phases using the AM1 semi-empirical method

Atıf İçin Kopyala

Guven A., Ogretir C.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.434, ss.7-28, 1998 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 434
Basım Tarihi: 1998
Doi Numarası: 10.1016/s0166-1280(98)00072-4
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.7-28
Eskişehir Osmangazi Üniversitesi Adresli: Hayır

Özet

Potentially tautomeric 1,2,3,4-tetrahydro-5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazine-1,4-diones and their fixed tautomeric forms have been studied in order to predict their tautomeric equilibrium constants and pK(a) values using semi-empirical AM1 quantum-chemical calculations at the SCF level in the gas phase and in aqueous solution. Hydroxy-oxo forms were found to be more stable than dioxo and dihydroxy forms. The results obtained from the tautomeric equilibria and basicity calculations are in good agreement with experimental data. (C) 1998 Elsevier Science B.V. All rights reserved.