SPECTROSCOPIC PROPERTIES OF 3-PHENYL-4-(3- CINNAMOYLOXYBENZYLIDENAMINO)-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5- ONE MOLECULE

Abstract

In this paper, synthesized new 3-phenyl-4-(3-cinnamoyloxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using B3LYP/6-31G(d) and HF/6-31G(d) basis set. Starting from this optimized structure with 1H-NMR and 13C-NMR spectral data values according to GIAO method was calculated using the method of Gaussian G09W program package in gas phase and DMSO solvent. Theoretically and experimentally values were plotted according to δ exp=a. δ calc.+ b, Eq. a and b constants regression coefficients with a standard error values were found using the SigmaPlot program. According to obtained conclusions, theoritical and experimental values were seen to be compatible. In the theoretical part of study also, Theoretically calculated IR datas of synthesized new compound was calculated in gas phase by using of 6-31G(d) basis sets of B3LYP and HF methods and are multiplied with appropriate adjustment factors and the data obtained according to B3LYP and HF methods are formed using theoretical infrared spectrum. The identification of calculated IR data was used in veda4f program. Experimentally and theoretically UV-VIS values in ethanol were calculated and compared. Additionally, Titled compounds were found bond angles, bond lengths, dipole moments, the HOMO-LUMO energy and total energy of the molecule with mulliken charges from both methods. 

Keywords

• 4.5-Dihidro-1H-1.2.4-triazol-5-on
• Gaussian 09W
• GIAO
• B3LYP
• HF
• 6- 31G(d) basic set

3-FENİL-4-(3-SİNNAMOİLOKSİBENZİLİDENAMİNO)-4,5-DİHİDRO-1H-1,2,4- TRİAZOL-5-ON MOLEKÜLÜNÜN SPEKTROSKOPİK ÖZELLİKLERİ

Abstract

Bu çalışmada, sentezlenmiş yeni 3-fenil-4-(3-sinnamoiloksibenzilidenamino)-4,5- dihidro-1H-1,2,4-triazol-5-on B3LYP/6-31G(d) ve HF/6-31G(d) temel setleri kullanılarak optimize edilmiştir. Bu optimize yapıdan yola çıkılarak 1H-NMR ve 13C-NMR değerleri GIAO metoduna göre Gaussian G09W paket programı kullanılarak gaz fazında ve çözücüsünde hesaplanmıştır. Deneysel ve teorik olarak bulunan değerler δ exp=a. δ calc.+ b eşitliğine göre grafiğe geçirilmiş ve Sigmaplot programı kullanılarak a ve b sabitleri regresyon katsayısı ile standart hata değerleri bulunmuştur. Elde edilen sonuçlara göre teorik verilerin deneysel verilerle uyumlu oldukları görülmüştür. Çalışmanın teorik kısmında ayrıca, sentezlenmiş yeni bileşiğin IR frekans değerleri B3LYP ve HF metodlarının 6-31G(d) temel seti kullanılarak gaz fazında hesaplanmış, elde edilen değerler uygun uyum faktörleri ile çarpılmıştır. Hesaplanan IR verilerinin tanımlanmasında veda4f programından yararlanılmıştır. Deneysel ve teorik olarak UV-VİS değerleri etanollü ortamda hesaplanmış ve mukayese edilmiştir. İlaveten, ilgili bileşiğin bağ açıları, bağ uzunlukları, mulliken yükleri, HOMO-LUMO enerjileri, dipol momentleri ve enerjileri aynı metodlar ve aynı set kullanılarak hesaplanmıştır.

Keywords

• 4.5-Dihidro-1H-1.2.4-triazol-5-on
• Gaussian 09W
• GIAO
• B3LYP
• HF
• 6-31G(d) temel seti

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