Acidity study on some pyridazines
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.683, sa.1-3, ss.221-229, 2004 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 683 Sayı: 1-3
- Basım Tarihi: 2004
- Doi Numarası: 10.1016/j.theochem.2004.06.030
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.221-229
- Anahtar Kelimeler: pyridazine, tautomeric equilibrium, conformation, acidity, basicity, pK(a), AM1, MALEIC HYDRAZIDE, N-HETEROCYCLES, AM1, DERIVATIVES, TAUTOMERISM, PROTONATION, PREDICTION, BASICITIES, BASES, GAS
- Anadolu Üniversitesi Adresli: Hayır
Özet
The tautomeric, conformational equilibrium positions, and pK(a) values of some pyridazine derivatives 1-17 have been examined by means of semi empirical AM1 COSMO calculations in aqueous solution (epsilon=78.4). The results obtained from the calculations have been compared with the experimental findings. (C) 2004 Elsevier B.V. All rights reserved.