Affiliations: [a] Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
| [b] Independent Researchers, Gonbad-e-Kavoos, Iran
| [c] Belarusian State University, ISEI BSU, Minsk, Republic of Belarus
| [d] Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, Minsk, Republic of Belarus
| [e] Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, Minsk, Republic of Belarus
| [f] Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran
| [g] Department of Chemistry, Malekan Branch, Islamic Azad University, Malekan, Iran
Correspondence:
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Corresponding author: Mehrnoosh Khaleghian, Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran. E-mail: mehr_khaleghian@yahoo.com.
Abstract: The adsorption of the dibenzothiophene (DBT) molecule upon the boron nitride nanosheet (BNNS) was discussed using the DFT method by M062X/6-311 + G* level of theory in the water solvent. The results of thermochemical parameters display the interaction of the DBT with BNNS is a spontaneous and exothermic process. The UV/Vis absorption analysis was carried out to predict the changes that occurred during the adsorption of the DBT upon the BNNS. Based on the FMO analysis, the value of the energy gap (Eg) of the BNNS reduced after the interaction of the DBT with the BNNS. The negative value of ΔN (-0.0048) of the DBT@BNNS complex confirms the charge transfer from DBT to the BNNS which is inconsistent with the results of the NBO analysis. QTAIM analysis displays an electrostatic interaction between BNNS and DBT. According to the results of NICS calculations, after the interaction of DBT with BNNS, all three rings A, B, and C of DBT have become more aromatic and stable in the presence of the nanosheet magnetic field. We hope that our findings can be used for modeling and designing a suitable adsorbed for the adsorptive desulfurization process.
