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Dergiler / International Journal of Chemistry and Technology / 2026 / Volume: 3 Issue: 1

Investigation of theoretical properties of 1-Acetyl-3-(p-methylbenzyl)-4-(3-methyl-2- thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule

Gül Kotan(KARS VOCATIONAL SCHOOL)0000-0002-4507-9029
Bedrettin Savaş(KARS VOCATIONAL SCHOOL)0000-0002-6620-5493
Haydar Yüksek(KAFKAS UNIVERSITY, FACULTY OF SCIENCE AND LETTERS)0000-0003-1289-1800
Sayfa
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Yayın Tarihi
2019-06-28
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Finally, bond angles, bond lengths, mulliken atomic charges, HOMO-LUMO energy, E LUMO -E HOMO energy gap (ΔE), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), total energy of the molecule, dipole moment and thermodynamic properties were calculated with Gaussian 09W program.

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Amaç & Hipotez:In this study, firstly, 1-acetyl- 3-( p - methylbenzyl)-4-( 3- methyl-2- thienyl methylene amino )-4,5-dihydro-1 H -1,2,4-triazol -5- one molecule was optimized by using the B3LYP/DFT631G (d) and HF/631G (d) basis sets.
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Temel Bulgular & Veri:Then, the veda4f program was used in defining of IR data theoretically.
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Sonuç & Katkı:Finally, bond angles, bond lengths, mulliken atomic charges, HOMO-LUMO energy, E LUMO -E HOMO energy gap (ΔE), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), total energy of the molecule, dipole moment and thermodynamic properties were calculated with Gaussian 09W program.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Gaussian G09W · Veda4f · HOMO-LUMO

Abstract

In this study, firstly, 1-acetyl- 3-( p - methylbenzyl)-4-( 3- methyl-2- thienyl methylene amino )-4,5-dihydro-1 H -1,2,4-triazol -5- one molecule was optimized by using the B3LYP/DFT631G (d) and HF/631G (d) basis sets. Then, the veda4f program was used in defining of IR data theoretically. IR (infrared) vibrational frequencie values with two different basis sets of molecule was calculated in gas phase and multiplied by adjustment scale factors. Infrared spectra of molecule according to these values obtained were formed. Furthermore, 1 H-NMR and 13 C-NMR isotropic shift values were calculated by GIAO method. Experimental and theoretical values of analyzed molecule were inserted into the graphic according to equation of δ exp = a + b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. Finally, bond angles, bond lengths, mulliken atomic charges, HOMO-LUMO energy, E LUMO -E HOMO energy gap (ΔE), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), total energy of the molecule, dipole moment and thermodynamic properties were calculated with Gaussian 09W program.

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Bu Makaleye Atıf Yap

Kotan, G., Savaş, B., Yüksek, H. (2019). Investigation of theoretical properties of 1-Acetyl-3-(p-methylbenzyl)-4-(3-methyl-2- thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule. International Journal of Chemistry and Technology, Volume: 3 Issue: 1. https://doi.org/10.32571/ijct.474279

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Kaynakça (33)

  1. Das, K.; Datta, A.; Nandi, S.; Mane, S.B.; Mondal, S.; Massera, C.; Sinha, C.; Hung, C.H.; Askun, T.; Çelikboyun, P.; Cantürk, Z.; Garribba, E.; Akitsu, T.; Inorg.Chem. Front. 2015, 749-762.
  2. Zahid, H.C.; Sajjad, H.S.; Moulay, H.Y.; Taibi, B.H. Eur. J. Med. Chem. 2010, 45, 2739-274.
  3. Balram, S.; Mahendra, S.R.; Rambabu, S.; Anil B.; Sanjay, S. Eur. J. Med. Chem. 2010, 45, pp. 2938-2942.
  4. Wang, B. L.; Shi, Y. X.; Ma, Y.; Liu, X. H.; Li, Y. H.; Song, H.B.; Li, B.J.; Li. Z. M. J. Agric. Food Chem. 2010, 58, 5515-5522.
  5. Hu, G. Q.; Wang, G. Q.; Duan, N. N.; Wen, X. Y.; Cao, T. Y.; Xie, S. Q.; Huang, W.L. Acta Pharm. Sin. B., 2012, 3, 312-317.
  6. Young, D. W. Heterocyclic Chemistry, Frst ed., Longman group Ltd., London, 1975.
  7. Kumar, K. S.; Ganguly, S.; Veerasamy, R.; De Clercq, E. Eur. J. Med. Chem. 2010, 45 (11), 5474-5479.
  8. Patel, R. V.; Park, S. W. Eur. J. Med. Chem. 2014, 71, 24-30.
  9. Shanty, A. A.; Philip, J. E.; Sneha, E. J.; Kurup, M. R. P.; Balachandran, S.; Mohanan, P. V. Bioorg. Chem. 2017, 70, 67-73.
  10. Pontiki, E.; Hadjipavlou-Litina, D.; Chaviara, A. J. Enzym. Inhib. Med. Chem. 2008, 23 (6), 1011-1017.
  11. Mari, S. K.; Bantwal, S. H.; Nalilu, S. K. Eur. J. Med. Chem., 2008, 43, 309-314.
  12. Boraei, A. T. A.; Gomaa, M. S.; Ashry, S. H.; Duerkop, A. Eur. J. Med. Chem., 2017, 125, 360-371.
  13. Bensaber, S. M.; Allafe, H.; Ermeli, N. B.; Mohamed, S. B.; Zetrini, A. A.; Alsabri, S. G.; Erhuma, M.; Hermann, A.; Jaeda, M. I.; Gbaj, A. M. Med. Chem. Res. 2014, 23 (12), 5120-5134.
  14. Sinha, A., Banerjee, K., Banerjee, A., Das, S., Choudhuri, S. K. J. Organomet. Chem. 2014, 772, 34-41.
  15. Papadopoulou, M. V.; Bloomer, W. D.; Rosenzweig, H.S.; Chatelain, E.; Kaiser, M.; Wilkinson, S. R.; MaKenzie, C.; Ioset, J. R. J. Med. Chem. 2012, 55, 5554-5565.
  16. Li, Y. H.; Zhang, B.; Yang, H. K.; Li, Q.; Diao, P. C.; You, W. W.; Zhao, P. L. Eur. J. Med. Chem. 2017, 125, 1098-1106.
  17. Xia, Z. P.; Wang, X. D.; Wang, P. F.; Zhou, Y.; Zhang, J. W.; Zhang, L.; Zhou, J.; Zhou, S. S.; Ouyang, H.; Lin, X.Y.; Mustapa, M.; Reyinbaike, A.; Zhu, H. L. Eur. J. Med. Chem., 2014, 80, 92-100.
  18. Yüksek, H.; Gürsoy, Ö.; Çakmak, İ.; Alkan, M. Magn. Reson. Chem. 2005, 43, 585-587.
  19. Yüksek, H.; Çakmak, İ.; Sadi, S.; Alkan, M. Baykara, H. Int. J. Mol. Sci. 2005, 6, 219-229.
  20. Yüksek, H.; Alkan, M.; Bahçeci, Ş.; Çakmak, İ.; Ocak, Z.; Baykara, H.; Aktaş, Ö.; Ağyel, E. J. Mol. Struc. 2008, 873, 142-148.
  21. Yüksek, H.; Alkan, M.; Çakmak, İ.; Ocak, Z.; Bahçeci, Ş.; Calapoğlu, M.; Elmastaş, M.; Kolomuç, A.; Aksu, H. Int. J. Mol. Sci. 2008, 9, 12-32.
  22. Gökçe, H.; Bahçeli, S.; Akyıldırım, O.; Yüksek, H.; Gürsoy-Kol, Ö. Lett. Org. Chem. 2013, 10 (6), 395-441.
  23. Gökçe, H.; Akyıldırım, O.; Bahçeli, S.; Yüksek, H.; Gürsoy-Kol, Ö. J. Mol. Struc. 2013, 1056-1057, 273-284.
  24. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X. et al. Gaussian 09, Revision C.01, Gaussian, Inc., Wallingford, CT. 2009. 200.
  25. Wolinski, K.; Hilton, J. F. Pulay, P. J. Am. Chem. Soc. 1990, 112, 512.
  26. Jamróz, M. H. Vibrational Energy Distribution Analysis: VEDA 4 program, Warsaw, 2004.
  27. Gürsoy-Kol, Ö.; Yüksek, H.; İslamoğlu, F. J. Chem. Soc. Pakistan 2013, 35(4), 1179-1190.
  28. Merrick, J. P.; Moran, D.; Radom, L. J. Phys. Chem. 2007, 111 (45), 11683-11700.
  29. Ocak, N.; Çoruh, U.; Kahveci, B.; Şaşmaz, S.; Vazquez-Lopez, E. M.; Erdönmez, A. Acta Cryst. Sec. E. 2003, 59(6), 750-752.
  30. Ustabas, R.; Çoruh, U.; Sancak, K.; Ünver, Y.; Vazquez-Lopez, E.M. Acta Cryst. Sec. E. 2007, 63, 2982-3051.
  31. Fessenden, R. J.; Fessenden, J. S. Organic Chemistry, Third Edition, Brooks, Cole Publishing Company, California, 1986.
  32. İkizler, A. A. Organik Kimyaya Giriş, Dördüncü Baskı, KTÜ Basımevi, Trabzon, Türkiye, 1996, 398 (in Turkish).
  33. Mulliken, R S. J. Chem Phys. 1955, 23, 1833-1840.