Quantum Chemical DFT Study of Some Saccharine Derivatives

Abstract

In the present work , the adoption of the program (Gaussian 09) to use the method of calculation the total (Ab   initio of method) according to the Density function theory method (DFT) , for  the  purpose of  the  expense of the thermodynamic functions, some  physical  properties, charges for some Saccharine  derivatives.

Also the results investigation Heat formation(ΔHf ⁰ (in kJ/mole) by using (semi-empirical method PM3 model in MOPAC) for these molecules and the results showed that the compound (R-CH₂-O-PH-CH₂) has less value  which means high stability than the other’s.Also this result studied physical properties with thermodynamic function G⁰, A⁰, E⁰, H⁰ , C_p, C_v , S⁰ )  which showed that the compound (R-CH₂N(C₂H₅)₂ more active than the other , more ability to lose electrons and be easier ionization compared to other compounds , less hardness and  less Electronegativity because has less value of (ΔE,IP, η and χ ).

Keywords: saccharine , DFT model , Electronegativity and hardness.