Investigation of structural and thermodynamical properties of schiff bases and zinc complexes using quantum chemical computations

Document Type : Original Article

Authors

1 Department of chemistry, university of Guilan

2 Department of chemistry, university of guilan

3 Department of chemistry, University of guilan

10.22036/cr.2020.214599.1107

Abstract

This research represents a theoretical study on the ligands derived from O-phenylenediamine and salicylaldehyde and their complexes with Zn2+ using B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) computational levels. the effect of substituents on the electronic and physicochemical properties of the thirteen complexes obtained with various electron-donating and electron- withdrawing substituted schiff base ( X: NO2, NH2, OCH3, H, F, Cl, Br, CN, OH, N(Me)2, CHO, CH3, CF3) and Zinc cation was investigated. The amounts of the charge transfer, interaction energy, formation enthalpy, Gibbs free energy, structural parameters and geometric properties were perdicted. The result show that the interaction between Zn2+ and ligands increases with the increase of electron-donating nature of substituents on the para position of the phenolic ring of the ligands. Since B3LYP resulted in more accurate results in comparison with M06-2X, then the B3LYP method was applied to the next calculations (NBO, AIM). According to the calculated interaction energies, the order of stability of the complexes was found to be as follows: LN(Me)2Zn > LNH2Zn > LOCH3Zn > LCH3Zn > LOHZn > LHZn> LBrZn > LClZn > LFZn > LCHOZn > LCF3Zn > LCNZn> LNO2Zn.

Graphical Abstract

Investigation of structural and thermodynamical properties of schiff bases and zinc complexes using quantum chemical computations

Keywords

Main Subjects

References

  1. S. A. Abdel–Latif, H. B. Hassib, Y. M. Issa, Spectrochim. Acta: Part A, 67, 950 (2007)
  2. S. Meghdadi, M. Amirnasr, K. Mereiter, A. Amiri, V. Ghodsi, Inorg. Chim. Acta, 363, 1587 (2010)
  3. G. G. Mohamed, M. A. Zayed, S. M. Abdallah, J. Mol. Struct. 979, 62 (2010)
  4. S. Nayak, P. Gamez, B. Kozlevčar, A. Pevec, O. Roubeau, S. Dehnen, J. Reedijk, Polyhedron, 29, 2291 (2010)
  5. G. Bhargavi, M. V.Rajasekharan, J. P. Costes, J. P. Tuchagues, Polyhedron, 28, 1253 (2009)
  6. W. Li, Z. Li, L. Li, D. Liao, Z. Jiang, J. Solid State Chem. 180, 2973 (2007)
  7. G. G. Mohamed, M. M. Omar, A. A. Ibrahim, Spectrochim. Acta: Part A, 75, 678 (2010)
  8. B. Khalili, M. Rasoulian, K. Ghauri, J. Mol. Struct. 1201, 127171 (2020)
  9. http://3Koya.com
  10. S. Ghasemi, S. Mohammadnejad, M. R. Khalesi, Comput. Theor. Chem. 1124, 23 (2018)
  11. H. Noei–Hootkani, S. Karrari, H. Hosseini–Monfared, P. Mayer, B. Notash, J. Mol. Struct. 1143, 452 (2017)
  12. A. Üngördü, N. Tezer, J. Saudi Chem. Soc. 21, 837 (2017)
  13. B. Khalili, J. Mol. Model. 22, 11 (2016)
  14. B. Khalili, M. Rimaz, T. Tondro, J. Mol. Struct. 1080, 80 (2015)

.15 ن. اسدی، « مطالعه نظری تاثیر کاتالیزور باز شیف کمپلکس‌های مس(II) در اکسیداسیون اولفینها با استفاده از محاسبات مکانیک کوانتومی»، پایان نامه کارشناسی ارشد شیمی، تهران: دانشگاه الزهرا (1393)

.16  پ. جویبان قاضی جهانی، «مطالعه نظری کمپلکس‌های گازهای نجیب به کمک روش­های مکانیک کوانتومی»، پایان نامه کارشناسی ارشد شیمی، آذربایجان شرقی: دانشگاه مراغه (1393)

  1. M. Sheikhshoaie, T. Shamspur, S. Z. Zia Mohammadi, J. Chem. Pharm. Res. 4, 27 (2012)
  2. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, H. Nakatsuji, “Gaussian 09”, Revision B. 01 (2010)
  3. S. F. Boys, F. Bernardi, Mol. Phys. 19, 553 (2006)
  4. C. Hansch, A. Leo, R. W. Taft, Chem. Rev. 91, 165 (1991)
  5. L. Rincón, R. Almeida, J. Phys. Chem. A, 116, 7523 (2012)
  6. R. Lü, Z. Qu, H. Yu, F. Wang, S. Wang, Comput. Theor. Chem. 988, 86 (2012)
  7. F. Richard, R. Bader, “Atoms in molecules: a quantum theory” (1990)
  8. I. Rozas, I. Alkorta, J. Elguero, J. Am. Chem. Soc., 122, 11154 (2000)
  9. https://en.wikipedia.org/wiki/Band_gap
  10. N. Matsunaga, J. Comput. Theor. Nanos. 3, 957 (2006)
  11. S. S. Li, Semiconductor Physical Electronics, (2nd Ed.) Springer. New York. 2006.

 

Files

History

  • Receive Date: 06 January 2020
  • Revise Date: 10 October 2020
  • Accept Date: 07 November 2020

Share

How to cite

Statistics