In the current work, the adsorption of Sulfanilamide (SLF) drug over B₁₂N₁₂ and Al₁₂N₁₂ fullerenes was studied using DFT and TDDFT calculations at the M06-2X/6-31+G** level in the solvent water for the first time. The adsorption effect of the SLF on the bond length, electronic properties such as charge analysis, frontier molecular orbital (FMO), dipole moment and optical properties of B₁₂N₁₂ and Al₁₂N₁₂ fullerenes, was investigated. The UV absorption spectra were calculated for the study of the significant changes taking place in interactions between SLF and B₁₂N₁₂ and Al₁₂N₁₂ fullerenes. According to charge analysis, it is found that charge transfer occurs from SLF drug to fullerenes and from fullerene to SLF drug. The analysis of the LOL and ELF showed that the N-B and O-B bonds are greater than the other bonds, representing higher electron density localization and stronger covalent characteristic. The adsorption of the SLF from the head of the N atom of sulfonamide group on the surface of B₁₂N₁₂ with the lower energy gap (E_G) was more considerable than the head O atom and the N atom of NH₂-Ar group. It is found that the applied B₁₂N₁₂ fullerene can be suitable as a drug carrier for the delivery of SLF drugs.

在目前的工作中，使用 DFT 和 TDDFT 计算在溶剂水中在 M06-2X/6-31+G** 水平上研究了磺胺 (SLF) 药物在 B ₁₂ N ₁₂和 Al ₁₂ N ₁₂富勒烯上的吸附。第一次。研究了SLF对B ₁₂ N ₁₂和Al ₁₂ N ₁₂富勒烯的键长、电子性质如电荷分析、前沿分子轨道(FMO)、偶极矩和光学性质的吸附作用。计算紫外吸收光谱以研究 SLF 与 B ₁₂ N ₁₂和 Al之间相互作用中发生的显着变化₁₂ N ₁₂富勒烯。根据电荷分析发现，电荷从SLF药物转移到富勒烯，从富勒烯转移到SLF药物。LOL 和 ELF 的分析表明，NB 和 OB 键大于其他键，代表更高的电子密度定位和更强的共价特性。具有较低能隙( _EG )的B ₁₂ N ₁₂表面上磺酰胺基团的N原子头部的SLF比NH ₂ -Ar基团的头部O原子和N原子更显着. 发现应用的 B ₁₂ N ₁₂ 富勒烯可适合作为药物载体用于递送 SLF 药物。