Investigation on Molecular Structure, Vibrational Analysis and Thermodynamic Properties of 1-(2,6-dimethylmorpholine-4-yl-methyl)-3-methyl-4-[3-ethoxy-(4-benzenesulfonyloxy)- benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Year 2019, Volume: 3 Issue: 2, 76 - 85, 15.12.2019

Hilal Medetalibeyoğlu , Haydar Yüksek Gül Özdemir

https://doi.org/10.33435/tcandtc.469783

Cited By: 2

Abstract

In
this article, 1-(2,6-dimethylmorpholine-4-yl-methyl)-3-methyl-4-[3-ethoxy-(4-benzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one has been theoretically studied. All quantum chemical
calculations were carried out by using Gaussian 09W program package and
GaussView molecular visualization program. The
¹H and ¹³C NMR chemical shifts of the title molecule were
calculated by the GIAO method and compared with experimental results. Theoretical
and experimental values were plotted according to dexp=a+b.
d
calc. The standard error values were found via the Sigma plot with regression
coefficient of a and b constants. The vibrational frequency values of this
compound have been calculated by using 6-31G(d,p) basis set with DFT and HF
methods and these values are multiplied with appropriate adjustment factors.
The veda4f program was used in defining IR data. The polarizability (α), hyperpolarizability (β), dipole moment along
with molecular electrostatic potential surface have been calculated. The
molecular electrostatic potential (MEP) map was calculated to assign reactive
site on the surface of the molecule. The calculated electronic, structural (bond
lengths and bond angles)  and several
thermodynamic parameters of title molecule were performed using the
Hartree-Fock (HF) and density functional methods (DFT/B3LYP) with 6-31G(d,p)
basis set.

Keywords

mannich bases, GIAO, DFT(B3LYP), 6-31G(d, p) basis set

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