Article Details : |
| | Article Name : | | Electronic Structure, Thermodynamics functions
and Physical properties for (E)-2-cyano-3-(2,4-
dichlorophenyl) acrylic acidderivatives by using
Ab Intio calculations(DFT-Model) | Author Name : | | HAMIEDA EDAN SALMAN
MANAL ABED MOHAMMED
MOHAMMED AlAA ABDULZAHRA | Publisher : | | Bridge Center | Article URL : | | | Abstract : | | This study involved the adoption of the program (Gaussian 03)
to use the method of calculating the total (Ab initio of method)
according to the DFT method, for the purpose of the expense of
dimensional geometry (lengths and bond angles) when the geometry of
a balanced, functions thermodynamic, some physical properties,
charges for(E)-2-cyano-3-(2,4-dichlorophenyl)acrylic acidderivatives .
Have shown calculation results that the compound (R-Npyridine) has the highest value of thermodynamic functions
(E0,H0,G0,A0) but the compound (R-Cl) has the highest value of heat
capacity (CV,CP,S0 ). The results showed that both nitrogen atoms
(N15,N21) had the highest negative charge in the compound (R-O-PH)
and (R- N-pyridine), which makes it a strong legend when Linked to
metal and the formation of the complex.
For ( R-Cl , R-O-PH , R-S-PH-Cl , R-N-pyridine) molecules the
calculated some of physical properties ( dipole moment ? in Debye),
orbital energies (EHOMO, ELUMO in eV), IP (in e V), (measurement
stability ?E ), hardness ? and Electron Affinity EA ). Also for these
molecules the calculated (?Hf 0 (in KJ/mole) by using (semi-empirical
method AM1 model in MOPAC program). Calculation results have
shown that the compound (R-O-PH) the lower value of the heat of formation (the more Stability) as well as the compound ( R-Cl) has the
highest value of ?E and IP that means it’s the less active between the
compounds. This difference in the results comes according to the
difference of substituted groups.
| Keywords : | | DFT-Model, thermodynamics functions, acrylic
derivatives.
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