A comparative study of B۳LYP in predicting of stability of N'-benzylidene-۲,۴-dichlorobenzohydrazide

Schiff base are important class of compounds in medicinal and pharmaceutical field. Hydrazide derivatives are Sch iff base and have been claimed to p ossess anti microbial [۵ ], anti micro bacterial, a nti tumor, anti malari a and anti HIV activities. Hydrazide analoges also posses s other biological activities like anticancer, and anti depres sant [۱, ۲]. Density fuctional theory (DFT) has become very popular in recent years. This is jus tified based on the pragmatic observ ation that i t is less com putationally intensive than other methods with similar accuracy [۳].

کلیدواژه ها:

DFT ، HOMO-LU MO ، NBO ، N'-benzylid ene-۲ ، ۴-dichlorobenzoh ydrazide (BDCBH)