▎ 摘　　要

Impurity-related detection and certification cycle assumes significance in drug production and this study provides theoretical structural and spectral characterization of phenothiazine analogues, acepromazine (P1), amitriptyline (P2) and chlorpromazine HCl (P3) and their adsorption with graphene. Reactivity scores suggest these molecule's properties are adequate, leading to the consideration of potential drug agents. MD simulations could identify P1, P2, P3 and complex with graphene has better binding energy and is more stable in simulation. Enhancement for different wavenumbers are seen in the graphene complex-molecules assembly.