Atıf İçin Kopyala
Guven A.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.683, sa.1-3, ss.221-229, 2004 (SCI-Expanded)
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Yayın Türü:
Makale / Tam Makale
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Cilt numarası:
683
Sayı:
1-3
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Basım Tarihi:
2004
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Doi Numarası:
10.1016/j.theochem.2004.06.030
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Dergi Adı:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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Derginin Tarandığı İndeksler:
Science Citation Index Expanded (SCI-EXPANDED), Scopus
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Sayfa Sayıları:
ss.221-229
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Anahtar Kelimeler:
pyridazine, tautomeric equilibrium, conformation, acidity, basicity, pK(a), AM1, MALEIC HYDRAZIDE, N-HETEROCYCLES, AM1, DERIVATIVES, TAUTOMERISM, PROTONATION, PREDICTION, BASICITIES, BASES, GAS
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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.