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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Issa AA,Obayes HRdoi
10.1007/s00894-020-04558-3subject
Has Abstractpub_date
2020-09-29 00:00:00pages
292issue
10eissn
1610-2940issn
0948-5023pii
10.1007/s00894-020-04558-3journal_volume
26pub_type
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