Investigations of Structural Properties, Spectroscopic Aspects, Electronic and Thermodynamic Properties of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-one with DFT/HF Basis Sets

Abstract

In this paper, firstly the synthesis, FT-IR, NMR chemical shifts, UV–Vis spectral values of 3-benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (1) have been investigated. Later, this molecule was optimized by using B3LYP and HF methods with 6-311G(d)/3-21G basis sets. Electronic and thermodynamic parameters, geometric and structural properties, HOMO-LUMO energy values, the molecular electrostatic potential (MEP) and Mulliken atomic charges of titled molecule have been carried out. ¹H-NMR and ¹³C-NMR isotropic shift values of this molecule (in DMSO solvent and in the ground state) were performed by GIAO method. The geometric and spectroscopic parameters of titled molecule were performed by using density functional (DFT/B3LYP) and Hartree–Fock methods (HF) with the 6-311G(d) and 3-21G basis sets. Also, the determination of FT-IR values was used the veda4f software program. The UV-vis data (ethanol) were calculated and all spectral parameters were compared with experimental data.

Keywords

• 4-Amino-1H,1-2-4-Triazole,6-311G(D),3-21G,3-21G,GIAO,GIAO,B3LYP,B3LYP

3-Benzil-4-[3-(3-metoksibenzoksi)-benzilidenamino]-4,5-Dihidro-1H-1,2,4-Triazol-5-on'un DFT/HF Temel Setleriyle Yapısal Özelliklerinin, Spektroskopik Yönlerinin, Elektronik ve Termodinamik Özelliklerinin İncelenmesi

Abstract

In this paper, firstly the synthesis, FT-IR, NMR chemical shifts, UV–Vis spectral values of 3-benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (1) have been investigated. Later, this molecule was optimized by using B3LYP and HF methods with 6-311G(d)/3-21G basis sets. Electronic and thermodynamic parameters, geometric and structural properties, HOMO-LUMO energy values, the molecular electrostatic potential (MEP) and Mulliken atomic charges of titled molecule have been carried out. ¹H-NMR and C-NMR isotropic shift values of this molecule (in DMSO solvent and in the ground state) were performed by GIAO method. The geometric and spectroscopic parameters of titled molecule were performed by using density functional (DFT/B3LYP) and Hartree–Fock methods (HF) with the 6-311G(d) and 3-21G basis sets. Also, the determination of FT-IR values was used the veda4f software program. The UV-vis data (ethanol) were calculated and all spectral parameters were compared with experimental data.

Keywords

• 4-Amino-1H-1 2 4-Triazole,6-311G(d),3-21G,GIAO,B3LYP,HF

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