Computational study of SiCNT interacting with Benidipine

Abstract

Benidipine belongs to a class of drugs called calcium channel blockers and is used primarily to treat hypertension (hypertension) and angina pectoris. Carbon nanotube (CNT) properties, such as high surface-to-volume ratio, improved conductivity and durability, biocompatibility, ease of functionalisation, and optics, have led to their evaluation as new drug and gene carriers. We have conducted a theoretical investigation of the interactions of the BEN molecule with SiCNT. To better understand the molecular properties, optimised molecular geometry and reactive parameters were investigated by computational study and calculated using the DFT method and B3LYP/6-31G (d) basis set. The adsorption energies of SiCNT/BEN complexes are in the range of −13.22 kcal mol⁻¹ to −36.76 kcal mol⁻¹, which indicates that partial chemisorption has occurred. According to QTAIM analysis, complexes can also be said to be partially covalent due to |VB|/GBCP>1. The decreases in energy gap changes between 75% and 90% and dipole moment of complexes changes between 8.80 and 18.60 Debye were perceived for the SiCNT/BEN drug. The results reveal that the vertical ionisation potential (VIP) of complexes is less than that of the BEN molecule, but their vertical electron affinity (VEA) is larger than that of the BEN molecule.