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
| Autor: | Hilal Medetalibeyoğlu, Gül Özdemir, Haydar Yüksek |
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| Rok vydání: | 2019 |
| Předmět: |
Engineering
Chemical Materials science mannich bases GIAO DFT(B3LYP) 6-31G(d p) basis set Chemical shift Hyperpolarizability Biochemistry Genetics and Molecular Biology (miscellaneous) Biochemistry Mühendislik Kimya Computer Science Applications Bond length Molecular geometry Polarizability Molecular vibration Materials Chemistry Molecular Medicine Physical chemistry Molecule Physical and Theoretical Chemistry Basis set |
| Zdroj: | Volume: 3, Issue: 2 76-85 Turkish Computational and Theoretical Chemistry |
| ISSN: | 2587-1722 2602-3237 |
| DOI: | 10.33435/tcandtc.469783 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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