THEORETICAL INVESTIGATIONS OF STRUCTUREAL AND THERMAL PROPERTIES FOR SOME ACRYLAMIDE DERIVATIVES | ||
| journal of kerbala university | ||
| Article 1, Volume 12, Issue 0, January 2016, Pages 216-220 PDF (0 K) | ||
| Authors | ||
| Mohanad J. Yasir; Manal A. Mohammed | ||
| Abstract | ||
| 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. | ||
| Keywords | ||
| DFT; model; Acryl amide; Hardness; thermodynamics functions | ||
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