KaydedilenlerDerginizi ekleyin

Dergiler / The Eurasia Proceedings of Science Technology Engineering and Mathematics / 2026 / Issue: 2

Gaussıan Calculatıons of 3-(p-Chlorobenzyl)-4-(3,4- Dihydroxybenzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One and NAcetyl Derivative using B3lyp and HF Basis Sets

Gul Kotan
Sule Bahcecı
Haydar Yuksek
Sayfa
—
Yayın Tarihi
2018-08-19
DOI
—
🏛️Bu makalenin bibliyografik verileri ve tam metin bağlantısı DergiPark üzerinden sağlanmıştır.
DergiPark Kaydı ↗
✨

Yapay Zeka Hızlı Bakış & Çıkarımlar

AI Insight
⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Furthermore, electronic, geometric and thermodynamic parameters, UV-Vis values, dipole moments, the HOMO-LUMO energy, total energy of the molecule, bond angles, bond lengths and mulliken charges from both methods were calculated.

📌 3 Maddede Bu Makale

🎯
Amaç & Hipotez:3- p -Chlorobenzyl-4-(3,4-dihydroxybenzylidenamino)-4,5-dihydro-1 H -1,2,4-triazol-5-one (1) and 1-acetyl-3- p -chlorobenzyl-4-(3,4-dihydroxybenzylidenamino)-4,5-dihydro-1 H -1,2,4-triazol-5-one (2) were described in the literature.
📊
Temel Bulgular & Veri:In this study, these compounds were optimized by using the B3LYP/631G (d,p) and HF/631G (d,p) basis sets.
💡
Sonuç & Katkı:Furthermore, electronic, geometric and thermodynamic parameters, UV-Vis values, dipole moments, the HOMO-LUMO energy, total energy of the molecule, bond angles, bond lengths and mulliken charges from both methods were calculated.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:5-Dihydro-1H-1 · 4-triazol-5-one · GIAO

Abstract

3- p -Chlorobenzyl-4-(3,4-dihydroxybenzylidenamino)-4,5-dihydro-1 H -1,2,4-triazol-5-one (1) and 1-acetyl-3- p -chlorobenzyl-4-(3,4-dihydroxybenzylidenamino)-4,5-dihydro-1 H -1,2,4-triazol-5-one (2) were described in the literature. In this study, these compounds were optimized by using the B3LYP/631G (d,p) and HF/631G (d,p) basis sets. IR absorption frequencies of analysed molecules were calculated by two methods. The veda4f program, was used in defining IR data, which were calculated theoreticall. 1 H-NMR and 13 C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp = a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The experimental and the obtained theoretical values were compared and found by regression analysis that are accurete. Furthermore, electronic, geometric and thermodynamic parameters, UV-Vis values, dipole moments, the HOMO-LUMO energy, total energy of the molecule, bond angles, bond lengths and mulliken charges from both methods were calculated.

🔖

Bu Makaleye Atıf Yap

Kotan, G., Bahcecı, S., Yuksek, H. (2018). Gaussıan Calculatıons of 3-(p-Chlorobenzyl)-4-(3,4- Dihydroxybenzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One and NAcetyl Derivative using B3lyp and HF Basis Sets. The Eurasia Proceedings of Science Technology Engineering and Mathematics, Issue: 2. https://ajindex.com/articles/1551601

📄 Tam Metin PDF Okuyucu

📄

PDF görüntüleyici hazırlanıyor...

Kaynakça (21)

  1. Hardman, J., Limbird, L., Gilman, A., Goodman and Gilman’s (1996). The Pharmacological Basis of Therapeutics, 9th edn, p.988, McGraw-Hill, New York. Gennaro, A.R., Remington. (1995). The Science and Practice of Pharmacy, vol. II, Mack Easton, PA, p. 1327. Richardson, K., Whittle, P.J. (1984). Eur. Pat. Appl. EP 115 416; Chem. Abstr. 101 230544p. Ammermann, E., Loecher, F., Lorenz, G., Janseen, B., Karbach, S., Meyer, N. (1990). Brighton Crop Prot. Conf. Pests. Dis. 2 407; Chem. Abstr. 114 (1991) 223404h. Heindel, N.D., Reid, J.R. (1980). J. Heterocycl. Chem. 17 1087. Yüksek, H., Gürsoy, Ö., Çakmak, İ. and Alkan, M. (2005). Synthesis and GIAO NMR Calculation for Some New 4,5-Dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1H and 13C Chemical Shifts Magn. Reson. Chem43 585-587.
  2. Yüksek, H., Çakmak, İ., Sadi, S., Alkan, M. and Baykara, H. (2005). Synthesis and GIAO NMR Calculations for Some Novel 4-Heteroarylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental 1H and 13C Chemical Shifts Int. J. Mol. Sci 6 219-229.
  3. Yüksek, H., Alkan, M., Bahçeci, Ş., Çakmak, İ., Ocak, Z., Baykara, H., Aktaş, Ö. and Ağyel, E. (2008).
  4. Synthesis, Determination of pKa Values and GIAO NMR Calculations of Some New 3-Alkyl-4-(p-methoxybenzoylamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones J. Mol. Struc 873 142-148.
  5. Yüksek, H.,Alkan, M., Çakmak, İ., Ocak, Z., Bahçeci, Ş., Calapoğlu, M., Elmastaş, M., Kolomuç, A. and Aksu, H.(2008).
  6. Preparation, GIAO NMR calculations and acidic properties of some novel 4,5-dihydro-1H-1,2,4-triazol-5-one derivatives with their antioxidant activities Int. J. Mol. Sci 9 12-32.
  7. Gökçe, H., Bahçeli, S., Akyıldırım, O., Yüksek, H. and Gürsoy-Kol, Ö. (2013).
  8. The Syntheses, Molecular Structures, Spectroscopic Properties (IR, Micro–Raman, NMR and UV–vis) and DFT Calculations of Antioxidant 3-alkyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one Molecules Letters in Organic Chemistry 10 (6): 395-441.
  9. Gökçe, H., Akyıldırım, O., Bahçeli, S., Yüksek, H. and Gürsoy-Kol, Ö.(2014). The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule Investigated by a Joint Spectroscopic and Quantum Chemical Calculations Journal of Molecular Structure DOI: http://dx.doi.org/10.1016/j.molstruc.2013.10.044, 1056-1057: 273-284.
  10. 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. (2009). Gaussian 09, Revision C.01, Gaussian, Inc., Wallingford, CT. Kohn, W., Becke, A.D., Parr, R.G. (1996). Density functional theory of electronic structure, J. Phys. Chem. 100 12974-12980.
  11. Becke, A.D. (1993). Density-functional thermochemistry. III. The role of exact Exchange, J. Chem. Phys. 98 (7) 5648-5652.
  12. Becke, A.D. (1988). Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A 38 3098-3010
  13. Wolinski, K., Hilton, J.F. and Pulay, P.J. (1990). Am. Chem. Soc., 112, 512. Jamróz, M.H. (2004). Vibrational Energy Distribution Analysis: VEDA 4 program, Warsaw. Merrick, J.P, Moran, D., Radom, L. (2007). An Evaluation of Harmonic Vibrational Frequency Scale Factors.Journal of Physical Chemistry,111 (45), 11683-11700.
  14. Bahçeci, Ş., Yüksek, H., Ocak, Z., Köksal, C., Özdemir, M. (2002). “Synthesis and non-aqueous medium titrations of some new 4,5-dihydro-1H-1,2,4-triazol-5-one derivatives”, Acta Chim. Slov., 49: 783-794.
  15. Pearson, R.G. (1989). Absolute electronegativity and hardness: applications to organic chemistry, J. Org. Chem. 54 1423-1430.
  16. Fukui, K., Yonezawa, T., Shingu, H.J. (1952). A molecular orbital theory of reactivity in aromatic hydrocarbons, J. Chem. Phys. 20 722-725.
  17. Parr, R., (1989). Density Functional Theory of Atoms and Molecules, Oxford University Press,
  18. New York. Parr, R., Szentpaly, L., Liu, S. (1999).
  19. Electrophilicity index, J. Am. Chem. Soc. 121 1922-1924.
  20. Ozdemir, N., Dayan, S., Dayan, O., Dinçer, M., Kalaycıoglu, N. (2013). Experimental and molecular modeling investigation of (E)-N-{2[(2\hydroxybenzylidene)amino]phenyl} benzenesulfonamide Experimental and molecular modeling investigation of (E)-N-{2[(2- hydroxybenzylidene)amino]phenyl}benzenesulfonamide, Mol. Phys. 11 (6) 707-723.
  21. Janak, J.F. (1978). Proof that ᵟE/ᵟni=ε in density-functional theory, Phys. Rev. B 18 7165. Perdew, J.P., Parr, R.G., Levy, M., Balduz Jr, J.L. (1982). density-functional theory for fractional particle number: derivative discontinuities of the energy, Phys. Rev. Lett. 49 1691.