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
Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi, vol.6, no.1a, pp.74-98, 2019 (Peer-Reviewed Journal)
- Publication Type: Article / Article
- Volume: 6 Issue: 1a
- Publication Date: 2019
- Journal Name: Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi
- Page Numbers: pp.74-98
- Bilecik Şeyh Edebali University Affiliated: No
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, themolecular electrostatic potential (MEP) and Mulliken atomic charges of titled molecule have been carried out. 1HNMR and 13C-NMR isotropic shift values of this molecule (in DMSO solvent and in the ground state) were performedby GIAO method. The geometric and spectroscopic parameters of titled molecule were performed by using densityfunctional (DFT/B3LYP) and Hartree–Fock methods (HF) with the 6-311G(d) and 3-21G basis sets. Also, thedetermination of FT-IR values was used the veda4f software program. The UV-vis data (ethanol) were calculated andall spectral parameters were compared with experimental data.