Abstract
Molecular modeling among the most promising techniques in a so called computer-aided drug design. Accordingly, a model based on molecular modeling is established in order to study the substitutional impact upon electronic properties of acetylsalicylic acid which is commonly known as aspirin. Each model structure is subjected to calculation using DFT at B3LYP/6-31G(d,p) model. The reactivity of aspirin is highly affected by several additives, such as NH2, Cl and CN groups. Such behavior constructs a highly sensitive tunable molecule that can be fulfilled in promising applications. Molecular electrostatic potential (MESP) is chosen to show either electrophilic or nucleophilic aspirin interplays. Both IR and Raman spectra are efficiently varied by S, CN, Se and Cl functionalization additions.