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Dergiler / Caucasian Journal of Science / 2020 / Cilt: 7 Sayı: 2

Hirshfeld Surface Analysis and Interaction Energy Calculations of Bis(4-chlorophenylacetate)bis(pyridine-4-carboxamide)Zinc(II)

Füreya Elif Özbek(KAFKAS UNIVERSITY)0000-0001-6376-4161
Mustafa Sertçelik(KAFKAS UNIVERSITY)0000-0001-7919-7907
Mustafa Yüksek(ISKENDERUN TECHNICAL UNIVERSITY)0000-0003-2169-1827
Sayfa
83–91
Yayın Tarihi
2020-12-31
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

The estimation of the intermolecular interactions and energies of the complexes is very important for the classification and investigation of their application areas.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Hirshfeld surface analysis has been widely used in crystallography in recent years to investigate intermolecular interactions and to determine the contribution of these interactions to the crystal lattice.
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Temel Bulgular & Veri:In this study, we investigated intermolecular interactions and energy frameworks of Zn(II) 4-chlorophenylacetate containing pyridine 4-carboxamide complex by using CrystalExplorer program.
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Sonuç & Katkı:The estimation of the intermolecular interactions and energies of the complexes is very important for the classification and investigation of their application areas.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:4-chlorophenylacetatic acid · pyridine-4-carboxamide · Hirshfeld Surface analysis

Abstract

Hirshfeld surface analysis has been widely used in crystallography in recent years to investigate intermolecular interactions and to determine the contribution of these interactions to the crystal lattice. Fingerprint plots, which are given as color plots, present quantitative results of the types of intermolecular interactions in a molecule. In this study, we investigated intermolecular interactions and energy frameworks of Zn(II) 4-chlorophenylacetate containing pyridine 4-carboxamide complex by using CrystalExplorer program. Intermolecular interactions of the complex were determined using Hirshfeld Surface analysis. The intermolecular interaction energies of the complex were calculated using CE-HF/3-21G, CE-HF/6-31G (d), CE-HF/6-31G (d,p), CE-MP2/3-21G, CE-MP2/6-31G (d), CE-MP2/6-31G (d,p), CE-B3LYP/3-21G, CE-B3LYP/6-31G (d), CE-B3LYP/6-31G (d,p), CE-DFT/3-21G, CE-DFT/6-31G (d) and CE-DFT/6-31G (d,p) energy models that involved in CrystalExplorer (CE) program. The estimation of the intermolecular interactions and energies of the complexes is very important for the classification and investigation of their application areas.

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Bu Makaleye Atıf Yap

Özbek, F. E., Sertçelik, M., Yüksek, M. (2020). Hirshfeld Surface Analysis and Interaction Energy Calculations of Bis(4-chlorophenylacetate)bis(pyridine-4-carboxamide)Zinc(II). Caucasian Journal of Science, Cilt: 7 Sayı: 2, 83–91. https://doi.org/10.48138/cjo.803919

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Kaynakça (14)

  1. Caracelli I., Zukerman-Schpector J., Schwab R. S., Silva E. M. da, Jotani M. M., Tiekink E. R. T. (2019). 2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol: crystal structure, Hirshfeld surface analysis and computational chemistry study. Acta Crystallographica Section E Crystallographic Communications, 75(8), 1232–1238. https://doi.org/10.1107/S2056989019010284
  2. Etse K. S., Lamela L. C., Zaragoza G., Pirotte B. (2020). Synthesis, crystal structure, Hirshfeld surface and interaction energies analysis of 5-methyl-1,3-bis(3-nitrobenzyl)pyrimidine-2,4(1H,3H)-dione. European Journal of Chemistry, 11(2), 91–99. https://doi.org/10.5155/eurjchem.11.2.91-99.1973
  3. Hirshfeld F. L. (1977). Bonded-atom fragments for describing molecular charge densities. Theoretica Chimica Acta, 44(2), 129–138. https://doi.org/10.1007/BF00549096
  4. Jayatilaka D., & Grimwood D. J. (2003). Tonto: A Fortran Based Object-Oriented System for Quantum Chemistry and Crystallography. In P. M. A. Sloot, D. Abramson, A. V. Bogdanov, Y. E. Gorbachev, J. J. Dongarra, & A. Y. Zomaya (Eds.), Computational Science — ICCS 2003 (Vol. 2660, pp. 142–151). Berlin, Heidelberg: Springer Berlin Heidelberg. https://doi.org/10.1007/3-540-44864-0_15
  5. Kirste B. (2016). Applications of Density Functional Theory to Theoretical Organic Chemistry. Chemical Sciences Journal, 7(2). https://doi.org/10.4172/2150-3494.1000127
  6. Turner M. J., McKinnon J. J., Wolff S. K., Grimwood D. J., Spackman P. R., Jayatilaka D., Spackman M. A., CrystalExplorer17 (2017). University of Western Australia.
  7. Mackenzie C. F., Spackman P. R., Jayatilaka D., Spackman M. A. (2017). CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems. IUCrJ, 4(5), 575–587. https://doi.org/10.1107/S205225251700848X
  8. Madan Kumar S. (2019). 3D energy frameworks of dimethylbenzophenone tetramorphs. Heliyon, 5(2), e01209. https://doi.org/10.1016/j.heliyon.2019.e01209
  9. McKinnon J. J., Jayatilaka D., Spackman M. A. (2007). Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces. Chemical Communications, (37), 3814. https://doi.org/10.1039/b704980c
  10. Özbek F. E., Sertçelik M., Yüksek M., Uğurlu G., Tonbul A. M., Necefoğlu H., Hökelek T. (2019). Synthesis and Crystallographic, Absorption and Emission Studies of 4-Pyridine Carboxamide of Zn(II) 4-Chlorophenylacetate. Journal of Fluorescence, 29(5), 1265–1275. https://doi.org/10.1007/s10895-019-02440-x
  11. Spackman M. A., Jayatilaka D. (2009). Hirshfeld surface analysis. CrystEngComm, 11(1), 19–32. https://doi.org/10.1039/B818330A
  12. Spackman M. A., McKinnon J. J., Jayatilaka D. (2008). Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals. CrystEngComm, 10(4), 377–388. https://doi.org/10.1039/B715227B
  13. Tan S. L., Jotani M. M., Tiekink E. R. T. (2019). Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing. Acta Crystallographica Section E Crystallographic Communications, 75(3), 308–318. https://doi.org/10.1107/S2056989019001129
  14. Toy M., Tanak H., Şenöz H. (2020). Experimental and DFT computational studies of novel 3-(p-cyanophenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans. Journal of Molecular Structure, 1213, 128178. https://doi.org/10.1016/j.molstruc.2020.128178