Theoretical Study of Adsorption of Solriamfetol Drug on Surface of the B12N12 Fullerene: A DFT/TD-DFT Approach

Abstract

For the first time in the present study, we studied the adsorption effect of the Solriamfetol (SOF) on the electronic and optical properties of B<sub>12</sub>N<sub>12</sub> fullerene using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with the M062X/6- 311++G(d,p) level of theory in the solvent water. The calculated adsorption energies of SOF drug with the B<sub>12</sub>N<sub>12</sub> fullerene were computed at T= 298.15 K with the M062X functional. The UV/Vis absorption spectra were computed and investigated for the study of the significant changes in interactions between SOF and B12N12 fullerene. The IR spectra were also calculated and investigated. The calculated results indicate that the adsorption of the SOF drug from its internal NH<sub>2</sub> group on the B<sub>12</sub>N<sub>12</sub> fullerene (configuration B) has the most chemical stability rather than configuration A and C. According to the NBO results, the SOF molecule and B<sub>12</sub>N<sub>12</sub> fullerene are identified as both electrons donor and acceptor at the complexes B<sub>12</sub>N<sub>12</sub>-SOF. On the other hand, the charge transfer occurs between the bonding, anti-bonding, or nonbonding orbitals in the SOF drug and B<sub>12</sub>N<sub>12</sub> fullerene. It is found that the applied B<sub>12</sub>N<sub>12</sub> fullerene can be suitable as a drug carrier for the delivery of SOF as a drug for the treatment of excessive sleepiness.