Year 2018, Volume , Issue 3, Pages 20 - 26 2018-12-31

Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule

Gül KOTAN [1] , Önder ALBAYRAK [2] , Haydar YÜKSEK [3]


3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule was optimized by using the DFT/6311G (d,p) and HF/6311G (d,p) basis sets. Afterwards, 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Theoretical and experimental values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. Furthermore, the veda4f program was used in defining of IR data theoretically. The data obtained  with using HF and DFT method are formed using theoretical infrared spectrum. In addition, geometric properties (bond lengths and angles), electronic properties (ELUMO-EHOMO (ΔEg), ionization potential (I), electronegativity (χ), global hardness (η), electron affinity (A), softness (σ), dipole moment, mulliken atomic charges, total energy of the molecule), thermodynamics properties, HOMO and LUMO, have been calculated by using Gaussian 09W program.

Gaussian G09W, Veda4f, HOMO-LUMO, GIAO
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Primary Language en
Journal Section Research Article
Authors

Orcid: 0000-0002-4507-9029
Author: Gül KOTAN (Primary Author)
Institution: KAFKAS ÜNİVERSİTESİ, KARS MESLEK YÜKSEKOKULU
Country: Turkey


Orcid: 0000-0002-6573-6137
Author: Önder ALBAYRAK
Institution: KAFKAS ÜNİVERSİTESİ, ATATÜRK SAĞLIK HİZMETLERİ MESLEK YÜKSEKOKULU
Country: Turkey


Orcid: 0000-0003-1289-1800
Author: Haydar YÜKSEK
Institution: KAFKAS ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ
Country: Turkey


Dates

Publication Date : December 31, 2018

Bibtex @research article { kcst433029, journal = {Karadeniz Chemical Science and Technology}, issn = {}, eissn = {2636-8560}, address = {Karadeniz Chemical Science and Technology (KCST) Journal, Department of Chemistry, Faculty of Science, KTU, 61080, Trabzon, TÜRKİYE}, publisher = {KCST Founding Board}, year = {2018}, volume = {}, pages = {20 - 26}, doi = {}, title = {Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule}, key = {cite}, author = {Kotan, Gül and Albayrak, Önder and Yüksek, Haydar} }
APA Kotan, G , Albayrak, Ö , Yüksek, H . (2018). Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule . Karadeniz Chemical Science and Technology , (3) , 20-26 . Retrieved from https://dergipark.org.tr/en/pub/kcst/issue/42072/433029
MLA Kotan, G , Albayrak, Ö , Yüksek, H . "Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule" . Karadeniz Chemical Science and Technology (2018 ): 20-26 <https://dergipark.org.tr/en/pub/kcst/issue/42072/433029>
Chicago Kotan, G , Albayrak, Ö , Yüksek, H . "Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule". Karadeniz Chemical Science and Technology (2018 ): 20-26
RIS TY - JOUR T1 - Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule AU - Gül Kotan , Önder Albayrak , Haydar Yüksek Y1 - 2018 PY - 2018 N1 - DO - T2 - Karadeniz Chemical Science and Technology JF - Journal JO - JOR SP - 20 EP - 26 VL - IS - 3 SN - -2636-8560 M3 - UR - Y2 - 2018 ER -
EndNote %0 Karadeniz Chemical Science and Technology Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule %A Gül Kotan , Önder Albayrak , Haydar Yüksek %T Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule %D 2018 %J Karadeniz Chemical Science and Technology %P -2636-8560 %V %N 3 %R %U
ISNAD Kotan, Gül , Albayrak, Önder , Yüksek, Haydar . "Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule". Karadeniz Chemical Science and Technology / 3 (December 2018): 20-26 .
AMA Kotan G , Albayrak Ö , Yüksek H . Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule. Karadeniz Chem. Sci. Tech.. 2018; (3): 20-26.
Vancouver Kotan G , Albayrak Ö , Yüksek H . Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule. Karadeniz Chemical Science and Technology. 2018; (3): 20-26.
IEEE G. Kotan , Ö. Albayrak and H. Yüksek , "Investigation of Electronic, Geometric and Spectroscopic Properties of 3-Methyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule", Karadeniz Chemical Science and Technology, no. 3, pp. 20-26, Dec. 2019