Author : A .Jasim, Nedaa
Theoretical Study of Some Chemical Kinetics and Physical Properties for some bnzohydrazide derivatives by using Semi-Empirical calculation (PM3 Method)
journal of kerbala university,
Volume 12, Issue 1, Pages 56-63
A theoretical study in the present work involved program(Gaussian 03W) to use the method of calculating the total Semi-Empirical calculations(PM3 Method) of two benzohydrazide derivatives [N'-(4-aminobenzylidene) benzohydrazide] ,[ N'-(4-(dimethylamino benzylidene) benzohydrazide] , in order to elucidate the inhibition efficiencies and reactive sites of these compounds . They include calculations of dimensional geometry (lengths and bond angles) when the geometry of balanced. For these compounds some physical properties were calculated such as orbital energies (ELUMO, EHOMO), energy gap (ΔE), dipole moment (μ), IP (ionization energy) , hardness. Functions thermodynamic and IR intensity and absorption frequencies for tow compounds were also investigated. The purpose of this study to compare the possible sites for nucleophilic and electrophilic attacks and which compounds can be used anti-bacterial and anti-fungusthe . The results showed compound [ N'-(4-(dimethylamino benzyliden) benzohydrazide ] have lower electronegative, higher hardness(ɳ) ,lower energy gap (ΔE) , and high vibrational frequencies of IR absorption compared with the other compound, which may be used as a highest anti- inflammatory. this difference in this results come according to the effect of subsisted groups of studied compounds .