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

Year 2019, Volume: 6, 74 - 98, 30.09.2019

Hilal Medetalibeyoğlu , Haydar Yüksek

https://doi.org/10.35193/bseufbd.567808

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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