Quantum mechanical calculations of some hydrazones (Schiff 's bases) derived from benzoic acid hydrazide using the MINDO/3-FORCES model
journal of kerbala university,
2013, Volume 9, Issue 2, Pages 207-222
AbstractQuantum mechanical calculations by the one of semi-empirical method (MINDO/3-FORCES) model were applied for (Hydrazones molecules (II,III,IV,V,VI) derived from benzoic acid hydrazide (I) ) The equilibrium geometries (lengths of bonds and angles) , charge and electron densities ، heats of formation ، dipole moments , energies of HOMO and LUMO orbital , energy gab،ionization potential، electron affinity , electronegativity , chemical hardness , electrophilicity , the standard thermodynamics functions U0 ،H0 ،S0، G0 and A0 and the 3N-6 fundamental vibration frequencies along with their corresponding IR absorption intensities were calculated . The assignment for each one of the fundamental frequences were also estimated , for all the 6 molecules was shown that hydrazones substituted with strong electron-withdrawing group has the higher values dipole moments , energy gab , electronegativity , chemical hardness and electrophilicity from that has substituentes electron releasing group but the latest has a higher portability the loss and gain electrons and the higest of all standard thermodynamics functions.
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