Author : A. Mohammed, Manal
journal of kerbala university,
2016, Volume 12, Issue 0, Pages 216-220
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 (E_A, 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.