Theoretical Study of Some Chemical Kinetic and physical properties for ibuprofen by using density function theory (DFT) with B3LYP/6- 31G

Abstract

The study involves  the application of quantum mechanical calculations using density function theory (DFT)  with  B3LYP/6-31G    on  ibuprofen for the purpose of calculation the equilibrium geometries  ,   energies of   HOMO , LUMO orbital , ionization energies , electronic densities , the vibrational modes  . The thermodynamic functions  ( E⁰ ,   H⁰    , A⁰     ,S⁰    ,CV  ) was calculated  of compounds studied and also some physical properties (E_HOMO , E_LUMO ,   , IP ) was also calculated . This study is considered important of ibuprofen to reach information about  ibuprofen in order to compare it with information about derivatives in order to reach the substance with the least side effects on the body.                                                                                                                         

Keywords:; Ibuprofen , Theoretical Study , density function theory