Study The Effect of Factors on the Rate Constant (K) for Some Substituted Benzyl-amine Using Theoretical Calculations

The computational calculations methods are applied for the determination of some benzyl-amine substituents. The logK at temperature 303K are used as dependent variables. While the other variables like HOMO, LUMO, Dipole moment, chemical potential, hardness, softness and electrophilicity are independent variables. AM1, PM3 and HF/STO-3G methods have been utilized to portend (logK) parameters. The fisher values is taken as a criterion for our system to predict the (logK) parameters.