European Journal of Computer Science

3-13

Authors: H. El ouafy, M. El idrissi, A. Moubarik, A. Zeroual, K. El Harfi, M. Mbarki

In the field of chemical reactivity, quantum chemistry is an essential complement to experimentation, and has become an important tool for studying the stereo selectivity of concerted reactions. Quantum methods are used to solve problems relating to structure and chemical reactivity. Ibuprofen containing derivatives represent one of the most important heterocycles in drug molecules. Variously substituted ibuprofen derivatives bear a variety of functional groups and display versatile biological activities. Therefore, they have gained considerable attention in the field of medicinal chemistry. In this paper, Ibuprofen and paracetamol are optimized by computational DFT that include B3LYB, CAM-B3LYP, HSEH1PBE, HCTH and WB97XD of theory and ionization potential (IP), electron affinity (EA), and other MDs are determined. Further, non-linear optical (NLO) descriptors such as dipole moment (DM) and polarizability (α) are also determined.