THEORETICAL INVESTIGATIONS OF STRUCTUREAL AND THERMAL PROPERTIES FOR SOME ACRYLAMIDE DERIVATIVES

Theoretical calculation method that implemented into(Gaussian 03) have been used to investigate the structural properties (lengths and angles bond) and geometrical properties, thermodynamic functions, some physical properties, for A crylamide derivatives.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-PH-O-CH3)has less value which means high stability than the other’s.Calculation results have shown that the compound (R – pyridine) is less activity because it has the high Energy gap and shown that this compound has high value in ( , IP , ƞ) .The results have shown that the compound (R–PH-O–CH3) has highest value of thermodynamic functions (E0 , H0 , G0 , A0 ,CV , CP ,S0).This difference in results come according to the difference of substituted groups.