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Journals / Turkish Computational and Theoretical Chemistry / 2019 / Volume: 3 Issue: 2

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

Hilal Medetalibeyoğlu(KAFKAS UNIVERSITY)0000-0002-1310-6811
Haydar Yüksek(KAFKAS UNIVERSITY)
Gül Özdemir(KAFKAS UNIVERSITY)
Pages
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Publication Date
2019-12-15
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⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

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Objective & Hypothesis:In this article, 1-(2,6-dimethylmorpholine-4-yl-methyl)-3-methyl-4-[3-ethoxy -(4-benzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one has been theoretically studied.
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Key Findings & Data:All quantum chemical calculations were carried out by using Gaussian 09W program package and GaussView molecular visualization program.
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Conclusion & Impact: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.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:mannich bases · GIAO · DFT(B3LYP)

Abstract

In this article, 1-(2,6-dimethylmorpholine-4-yl-methyl)-3-methyl-4-[3-ethoxy -(4-benzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1 H -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 1 H and 13 C 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 d exp=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.

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Cite This Article

Medetalibeyoğlu, H., Yüksek, H., Özdemir, G. (2019). 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. Turkish Computational and Theoretical Chemistry, Volume: 3 Issue: 2. https://doi.org/10.33435/tcandtc.469783

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