Theoretical Investigation of Spectroscopic and Thermodynamic Properties of 1-Acetyl-3-methyl-4-[3-(3-methoxybenzoxy)benzylidenamino]-4,5- dihydro-1H-1,2,4-triazol-5-one by 6-311G(d) and 3-21G HF/DFT(B3LYP) Methods

Yıl 2018, Sayı: 2, 49 - 71, 19.08.2018

Hilal Medetalibeyoglu Haydar Yuksek

Öz

In this study, theoretically spectral and
thermodynamic values of
1-acetyl-3-methyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was calculated and
compared with experimental values. For this purpose, firstly, this compound has
been optimized using 6-311G(d) and 3-21G HF/DFT(B3LYP) basis sets. ¹H-NMR
and ¹³C-NMR spectral values were calculated according to the method
of GIAO using Gaussian G09W Software program. 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. Futhermore, the
vibrational frequency of title compound have been calculated by using 6-311G(d)
and 3-21G HF/DFT(B3LYP) basis sets and these values are multiplied with
appropriate adjustment factors. In the identification of calculated IR data was
used the veda4f program. Also, the molecular structure, the highest occupied
molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO), electronic
transition, Natural Bonding Orbital (NBO) analysis, total static dipole moment
(µ), the mean polizability (<α>), the anisotropy of the polarizability
(Δα), the mean first-order hyperpolarizability (<β>), electronegativity(c),
hardness(h),
molecular electrostatic potential maps (MEP) and Mulliken atomic charges of
1-acetyl-3-methyl-4-[3-(3-methoxybenzoxy) benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule have been
investigated by using DFT(B3LYP) and HF levels with 6-311G(d) and 3-21G basis
sets.

Anahtar Kelimeler

4, 5-Dihydro-1H-1, 2, 4-triazol-5-on, Gaussian 09W, GIAO, B3LYP, HF, 6-311G(d), 3-21G basis sets

Kaynakça

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