ISSN: 1813-0410

Keywords : DFT


THEORETICAL INVESTIGATIONS OF STRUCTUREAL AND THERMAL PROPERTIES FOR SOME ACRYLAMIDE DERIVATIVES

Mohanad J. Yasir; Manal A. Mohammed

journal of kerbala university, 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.

Theoretical study for the Electronic Properties of Tri-fluorine benzene Molecules Group and Adding CH3 radical: by B3LYP-DFT Method

Abbas Ibrahim Obayes

journal of kerbala university, Volume 1, Issue 0, Pages 75-85

In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molecule was a reference. Electronic properties of tri-fluorine benzene molecules were investigated depending on the three parameters (B3LYP) by density functional theory method. The best geometry for all molecules were investigated at (6-31G**) basis sets. The total energies, energy gaps, ionization potentials, electron affinities and softness were calculated for the studied molecules. Adding the (CH3) cluster to the tri-fluorine benzene leads to decrease the energy gap and the hardness of the studied molecules in comparison with the benzene molecule. The IR-spectra shows the effect of fluorine atoms in the ring on the vibrations of the reference molecule, the electronic properties and IR spectrum for all molecules were investigated by Gaussian 03 program