SPECTROSCOPIC PROPERTIES OF 3-BENZYL-4-[3-(3-NITROBENZOXY)-4- METHOXYBENZYLIDENEAMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE MOLECULE

Year 2017, Volume: 4 Issue: 1, 62 - 71, 29.12.2017

Fevzi Aytemiz Haydar Yüksek Murat Beytur

Abstract

3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one
were synthesized by the reaction of 3-benzyl-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one
with 3-nitrobenzoxy-4-methoxybenzaldehyde. The molecule has been optimized
using B3LYP/631G (d,p) and HF/631G (d,p) basis set. Starting from this
optimized structure with ¹H-NMR and ¹³C-NMR and IR
spectral data values according to GIAO method was calculated using the method
of Gaussian G09W program package in gas phase. Theoretically and experimentally
values were plotted according to exp =a +b. δ calc Eq. a and b constants
regression coefficients with a standard error values were found using the
SigmaPlot program. Theoretically calculated IR data are multiplied with
appropriate adjustment factors and the data obtained according to HF and DFT
method 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, the HOMO-LUMO energy of the molecule
obtained from both methods was described.

Keywords

Theoretical, HOMO-LUMO, 1.2.4-Triazol-5-one.

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