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Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study

Journal of Molecular Modeling volume 26, Article number: 292 (2020) Cite this article

Abstract

Both [5]-circulene and [7]-circulene can be selected to design the molecular tweezers theoretically using the DFT method. Leaning on the cyclic polymerization mechanism, we obtain four new tweezer compounds. Theoretical results offer that tweezer compound (I) is additionally stable than other compounds because it has better energies than other compounds. The values were as follows: − 2606.83372937 a.u. for the total energy, − 5.39820 eV for (EHOMO), and 2.87407 eV for gap energy. The thermodynamic theoretical outcome showed that all reactions are exothermic and spontaneous, suggesting that tweezer compound (I) might correlate with several aromatic compounds, such as pyrene, benzo[ghi]perylene, ovalene, and hexabenzocoronene. The correlation energy results showed an increase as the aromatic compound becomes larger, while the correlation distance decreases. All correlation energy kinds are electrostatic. The value of the electrostatic correlation energy of tweezer compound (I)-ovalene is (− 6.4928615 kJ mol−1). The tweezer compound (I) has a spherical cavity equal to 3.73640 nm3, which adds an important application in the ability to capture chemicals, bacteria, or viruses that are close to the size of the cavity with ease.

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  1. Applied Chemistry Division, Applied Science Department, University of Technology, Baghdad, Iraq

    Ali Abdullah Issa & Hasan R. Obayes

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  1. Ali Abdullah Issa
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  2. Hasan R. Obayes
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Correspondence to Hasan R. Obayes.

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Issa, A.A., Obayes, H.R. Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study. J Mol Model 26, 292 (2020). https://doi.org/10.1007/s00894-020-04558-3

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  • DOI: https://doi.org/10.1007/s00894-020-04558-3

Keywords

  • Tweezer compound
  • DFT
  • Correlation energy
  • Design
  • Electrostatic
  • Aromatic compounds