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DFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomers

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Abstract

In this study, conformer analysis of isomer structures of para-, meta- and ortho 4-methoxyphenyl piperazine molecules was performed using the Spartan 08 package program. The optimized geometrical parameters, energies for the highest occupied molecular orbital and the lowest unoccupied molecular orbitals, chemical reactivity descriptors, nonlinear optical properties, Mulliken population analysis, molecular electrostatic potential map, thermodynamic properties and UV–Vis spectral analysis of isomers of the N-(4-methoxyphenyl) piperazine molecule were predicted using the density functional theory (DFT) and TD-DFT/B3LYP/6-311++G(d,p) methods. The theoretical results obtained were compared with experimental results available in the literature so far, and these results were discussed for each isomer.

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References

  1. L.K. Basco, J.A.C.Q.U.E.S. Le Bras, Antimicrob. Age. Chemother. 36(1), 209–213 (1992)

    Article  Google Scholar 

  2. A.M. Oduola, A. Sowunmi, W.K. Milhous, T.G. Brewer, D.E. Kyle, L. Gerena, B.G. Schuster, Am. J. Trop. Med. Hyg. 58(5), 625–629 (1998)

    Article  Google Scholar 

  3. A.J. Bitonti, A. Sjoerdsma, P.P. McCann, D.E. Kyle, A.M. Oduola, R.N. Rossan, D.E. Davidson, Science 242(4883), 1301–1303 (1988)

    Article  ADS  Google Scholar 

  4. A.F. Coutaux, J.J. Mooney, D.F. Wirth, Am. J. Trop. Med. Hyg. 38(6), 1419–1421 (1994)

    Google Scholar 

  5. A. Varga, H. Nugel, R. Baehr, U. Marx, A. Hevér, J. Nacsa, J. Molnar, Anticancer Res. 16(1), 209–211 (1996)

    Google Scholar 

  6. P. Molander, K. Haugland, G. Fladseth, E. Lundanes, S. Thorud, Y. Thomassen, T. Greibrokk, J. Chromatogr. A. 892(1–2), 67–74 (2000)

    Article  Google Scholar 

  7. G. Moghadam, F. Tirgir, A.H. Reshak, M. Khorshidi, Mater. Chem. Phys. 236, 121780 (2019)

    Article  Google Scholar 

  8. K. R. Varadaraju, J. R. Kumar, L. Mallesha, A. Muruli, K. N. S. Mohana, C. K. Mukunda, U. Sharanaiah, Int. J. Alzh. Disease. 2013 (2013)

  9. Y.S. Mary, C.Y. Panicker, C.N. Kavitha, H.S. Yathirajan, M.S. Siddegowda, S.M. Cruz, J.A. War, Spectrochim. Acta A Mol. Biomol. Spectrosc. 137, 547–559 (2015)

    Article  ADS  Google Scholar 

  10. G. Keşan, Ö. Bağlayan, C. Parlak, Ö. Alver, M. Şenyel, Spectrochim. Acta A Mol. Biomol. Spectrosc. 88, 144–155 (2012)

    Article  ADS  Google Scholar 

  11. N. Prabavathi, N. Senthil Nayaki, N. V. Krishnakumar, Pharm. Anal. Acta. 6(391), 2 (2015)

  12. G. Dikmen, .A. Ü. Bilm. Tekn. Derg. 20(2), 133–142 (2019)

  13. H. Kiran Kumar, H. S. Yathirajan, C. Harish Chinthal, S. Foro, C. Glidewell, Acta. Cryst. E. 76(4), 488–495 (2020)

  14. Y. Shao, L.F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S.T. Brown, Jr. R.A. DiStasio, Phys. Chem. Chem. Phys. 8, 3172–3191 (2006)

  15. Ö. Dereli, Opt. spectrosc. 120(5), 690–700 (2016)

  16. Y. Ekincioğlu, H.Ş Kılıç, Ö. Dereli, J. Selcuk-Technic. 3, 199–208 (2016)

    Google Scholar 

  17. M. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, H. Nakatsuji, Wallingford CT. (2009)

  18. P. Hohenberg, W.J.P.R. Kohn, Phys. Rev. 136, B864 (1964)

    Article  ADS  Google Scholar 

  19. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B. 37(2), 785 (1988)

    Article  ADS  Google Scholar 

  20. R. Improta, V. Barone, J. Am. Chem. Soc. 126(44), 14320–14321 (2004)

    Article  Google Scholar 

  21. J.B. Hendrickson, J. Am. Chem. Soc. 83(22), 4537–4547 (1961)

    Article  Google Scholar 

  22. R.G. Lett, L. Petrakis, A.F. Ellis, R.K. Jensen, J. Phys. Chem. 74(14), 2816–2822 (1970)

    Article  Google Scholar 

  23. T. Koopmans, Physica. 1(1–6), 104–113 (1934)

  24. L. Pauling, The Nature of the Chemical Bond, (Cornell university press Ithaca, 1960), pp. 3175–3187

  25. R.G. Parr, L.V. Szentpaly, J. Am. Chem. Soc. 121(9), 1922–1924 (1999)

    Article  Google Scholar 

  26. A. D. Buckingham, Adv. Chem. Phys. 107–142 (1967)

  27. P.N. Prasad, D.J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers (Wiley, New York, 1991)

    Google Scholar 

  28. I.C. de Silva, R.M. de Silva, K.N. De Silva, J. Mol. Strc. 728(1–3), 141–145 (2005)

    Article  Google Scholar 

  29. K. Subashini, S. Periandy, J. Mol. Struct. 1134, 157–170 (2017)

    Article  ADS  Google Scholar 

  30. O. Prasad, L. Sinha, N. Kumar, J. At. Mol. Sci. 1, 201–214 (2010)

    Google Scholar 

  31. I. Alkorta, J.J. Perez, Int. J. Quan. Chem. 57(1), 123–135 (1996)

    Article  Google Scholar 

  32. B.H. Lengsfield, D.R. Yarkony, Adv. Chem. Phys. 82(2), 1–71 (1992)

    Google Scholar 

  33. J. S. Murray, K. Sen, Molecular electrostatic potentials, (Elsevier, 1996)

  34. P. Politzer, J.S. Murray, Murray. Theor. Chem. Acc. 108(3), 134–142 (2002)

    Article  Google Scholar 

  35. R. Zhang, B. Du, G. Sun, Y. Sun, Spectrochim. Acta A Mol. Biomol. Spectrosc. 75(3), 1115–1124 (2010)

  36. N.M. O’Boyle, J.G. Vos, GaussSum 1.0. (Dublin City University, 2005)

  37. U. Geiger, Y. Haas, J. Phys. Chem. B. 119(24), 7338–7348 (2015)

    Article  Google Scholar 

Download references

Acknowledgements

The authors kindly would like to thank Selçuk University, Faculty of Science, Department of Physics, Selçuk University, High Technology Research and Application Center for supplying Infrastructure and SULTAN Center.

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Authors and Affiliations

  1. Faculty of Science, Department of Physics, Selçuk University, Konya, 42031, Turkey

    Yavuz Ekincioğlu & Hamdi Şükür Kılıç

  2. Directorate of High Technology Research and Application Center, Selçuk University, Konya, 42031, Turkey

    Hamdi Şükür Kılıç

  3. Directorate of Laser Induced Proton Therapy Application and Research Center, Selçuk University, Konya, 42031, Turkey

    Hamdi Şükür Kılıç

  4. Faculty of Ahmet Keleşoğlu, Department of Physics, Konya Necmettin Erbakan University, Konya, 42090, Turkey

    Ömer Dereli

Authors
  1. Yavuz Ekincioğlu
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  3. Ömer Dereli
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Correspondence to Hamdi Şükür Kılıç.

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Ekincioğlu, Y., Kılıç, H.Ş. & Dereli, Ö. DFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomers. Braz J Phys 51, 958–968 (2021). https://doi.org/10.1007/s13538-021-00910-x

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  • DOI: https://doi.org/10.1007/s13538-021-00910-x

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