Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives

TAŞAL, Erol; GÜLSEVEN SIDIR, Yadigar; SIDIR, Isa; ÖĞRETİR, Cemil

Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives

Cemil ÖĞRETİR, (Eskişehir Osmangazi Üniversitesi, Fen Edebiyat Fakültesi, Kimya Bölümü, Eskişehir, Türkiye)

Yadigar Gülseven SIDIR, (Eskişehir Osmangazi Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü, Eskişehir, Türkiye)

Isa SIDIR, (Bitlis Eren Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü, Bitlis, Türkiye)

Erol TAŞAL (Eskişehir Osmangazi Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü, Eskişehir, Türkiye)

Turkish Journal of Chemistry

1 0

Yıl: 2010 Cilt: 34 Sayı: 6 Sayfa Aralığı: 977 - 988 Metin Dili: Türkçe İndeks Tarihi: 29-07-2022

Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives

Öz:

The acidity constants, relative stabilities, and tautomeric equilibrium constants of some 1,2,4-triazole derivatives were determined using the density functional theory (DFT) with the B3LYP method and 6- 311G(d,p) basis set. The integral equation formalism version of the polarizable continuum model (IEFPCM) was used in the calculations of the aqueous phase. The calculated tautomeric equilibrium and relative stabilities values revealed that the 4H-1,2,4 triazole form for all studied molecules was favored over the 1H-1,2,4 triazole form. Protonation processes indicated the predominance of the 1H-1,2,4 triazole form over the 2H-1,2,4 triazole form. The correlation attempt between the experimental and the calculated acidity constants, pKa values, revealed that they are quite close to the experimental values and they correlate well with a regression of around unity ($R^ 2$ = 1).

Anahtar Kelime:

Konular: Mühendislik, Kimya

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	ÖĞRETİR C, GÜLSEVEN SIDIR Y, SIDIR I, TAŞAL E (2010). Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. , 977 - 988.
Chicago	ÖĞRETİR Cemil,GÜLSEVEN SIDIR Yadigar,SIDIR Isa,TAŞAL Erol Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. (2010): 977 - 988.
MLA	ÖĞRETİR Cemil,GÜLSEVEN SIDIR Yadigar,SIDIR Isa,TAŞAL Erol Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. , 2010, ss.977 - 988.
AMA	ÖĞRETİR C,GÜLSEVEN SIDIR Y,SIDIR I,TAŞAL E Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. . 2010; 977 - 988.
Vancouver	ÖĞRETİR C,GÜLSEVEN SIDIR Y,SIDIR I,TAŞAL E Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. . 2010; 977 - 988.
IEEE	ÖĞRETİR C,GÜLSEVEN SIDIR Y,SIDIR I,TAŞAL E "Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives." , ss.977 - 988, 2010.
ISNAD	ÖĞRETİR, Cemil vd. "Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives". (2010), 977-988.

APA	ÖĞRETİR C, GÜLSEVEN SIDIR Y, SIDIR I, TAŞAL E (2010). Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. Turkish Journal of Chemistry, 34(6), 977 - 988.
Chicago	ÖĞRETİR Cemil,GÜLSEVEN SIDIR Yadigar,SIDIR Isa,TAŞAL Erol Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. Turkish Journal of Chemistry 34, no.6 (2010): 977 - 988.
MLA	ÖĞRETİR Cemil,GÜLSEVEN SIDIR Yadigar,SIDIR Isa,TAŞAL Erol Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. Turkish Journal of Chemistry, vol.34, no.6, 2010, ss.977 - 988.
AMA	ÖĞRETİR C,GÜLSEVEN SIDIR Y,SIDIR I,TAŞAL E Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. Turkish Journal of Chemistry. 2010; 34(6): 977 - 988.
Vancouver	ÖĞRETİR C,GÜLSEVEN SIDIR Y,SIDIR I,TAŞAL E Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives. Turkish Journal of Chemistry. 2010; 34(6): 977 - 988.
IEEE	ÖĞRETİR C,GÜLSEVEN SIDIR Y,SIDIR I,TAŞAL E "Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives." Turkish Journal of Chemistry, 34, ss.977 - 988, 2010.
ISNAD	ÖĞRETİR, Cemil vd. "Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives". Turkish Journal of Chemistry 34/6 (2010), 977-988.