Investigation on the Ability of Di fferent Generations of Density Functionals to Pre dict the Structural Properties of VO(Salen) Co mplex

Vanad yl comple es of Schiff base lig ands have two attractive properties. One is the posses sion of the d۱ configur ation which is important to biologi cal systems because it allows EPR to probe li gand bio-environments. The other is catalyti c reactivity towards organic substrates, in particular the o xidation of o rganic substrates such as alkenes and sulfides [۱]. It is cle ar that chem ical activity of a compound is directly relate d to its electronic structure. However, electron ic structure calculation for transitio n metal co mplexes is a challengin g area of co mputational chemistry, due to the s trong electr on correlatio n in transiti on metals [۲]. In recent years, Den sity Functio nal Theory (DFT) is wi dely used for all types of materials which can give reliable results with lower comp utational co st in comparison with p ost/Hartree-Fock methods. In this work we examine the ability of d ifferent typ es of density functionals to predict the structu ral properties of [vana dyl (N,N’-salicylideneethylendiamin e)] {VO(Sa len)} complex by selected functionals from common generations of them to examine their performance for t hese types of materials.

کلیدواژه ها:

VO( Salen) ، Vibr ational frequ ency ، LSD A ، GGA ، HG GA ، MHG GA.