Computational study on the interactions of functionalized C₂₄ NC (NC=C, –OH, –NH₂, –COOH, and B) with chloroethylphenylbutanoic acid

Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the inter-action, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid (CPB) and all carbon fullerene nanocage, (C₂₄ NC), boron functionalized carbon nanocage (C₂₄ NC@B@CPB), carboxylate functionalized (C₂₄ NC@COOH@CPB), amino functionalized (C₂₄ NC@NH₂ @CPB), and hy-droxy functionalized (C₂₄ NC@OH@CPB) nanostructured materials. To understand effectively the interaction of the drug and surface, topological analysis was conducted via the atoms in molecule (quantum theory of atoms in molecules) and noncova-lent interaction approach. Electronic properties such as quantum chemical descriptors, natural bond orbital and nonlinear optics are equally considered and reported. All computations were achieved at the B3LYP-D3 and ωB97XD levels of theory with the 6-311++G(d, p) basis set. The results indicate that the adsorption energy of CPB on C₂₄ NC and its functionalized derivatives are in the range of −0.52 to 2.89 eV indicating that physisorption and chemisorption mechanism are prevalent mechanisms of adsorption. C₂₃ B@CPB, C₂₄ OH@CPB, and C₂₄ NH₂ @CPB were observed to possess the best characteristics to be considered as transport vehicles for CPB due to their strong adsorption nature (chemisorption) and solubility in solution.