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3-METİL-4-(2-ASETOKSİ-3-METOKSİ)BENZİLİDENAMİNO-4,5-DİHİDRO-1H-1,2,4-TRİAZOL-5-ON MOLEKÜLÜNÜN SENTEZİ, GAUSSIAN 09W PROGRAMIYLA DENEYSEL VE TEORİK ÖZELLİKLERİNİN İNCELENMESİ
3-METİL-4-(2-ASETOKSİ-3-METOKSİ)BENZİLİDENAMİNO-4,5-DİHİDRO-1H-1,2,4-TRİAZOL-5-ON MOLEKÜLÜNÜN SENTEZİ, GAUSSIAN 09W PROGRAMIYLA DENEYSEL VE TEORİK ÖZELLİKLERİNİN İNCELENMESİ
Muzaffer Alkan, Abdurrahman Gürbüz, Haydar Yüksek, Gül Kotan, Önder Albayrak
Volume : 1  Issue : 1  Pages : 129-137  Year : 2014

Abstract
In this study, firstly 3-methyl-4-amino-4,5-dihydro-1H-1,2,4-riazole-5-one requiring for this study were synthesized. Then, the reaction of this compound with 2-acetoxy-3-methoxybenzaldehyde, which was synthesized by the reaction of 2-hydroxy-3-methoxybenzaldehyde with aceticanhydride, was investigated and novel 3-methyl-4-(2-acetoxy-3-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one was obtained.
The theoritical calculation of 3-methyl-4-(2-acetoxy-3-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule was optimizated by using of B3LYP/6311G(d,p) and HF/6311G(d,p) basic sets.
With Gaussian 09W programme, 1HNMR and 13C NMR chemical shift values were calculated and compared with experimental data. Bond angles, bond lenghts, HOMO-LUMO energies, formal charges, dipole moments and energy of molecule were calculated by using B3LYP/6311G(d,p) and HF/6311G(d,p) methods.


Keywords : 3-methyl-4-amino-4,5-dihydro-1H-1,2,4-riazole-5-one, B3LYP/6311G(d,p) and HF/6311G(d,p) basic sets, Gaussian 09W programme
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