Quantum chemical computat ional stud ies on ۲-[(۴Me thoxybenzyl)iminomethyl]ph enol

The Schiff base c ompounds have been under investig ation during recent year s because of their potential applicability in man y fields [۱]. Investigations into the structural stability of these comp ounds using both experimental tech niques and theoretical m ethods hav e been of interest for many years. With recent advances in computer hardware an d software, it is possib le to correctly describ the physico-chemical properties of molecul es from fir st principle s by variou s computational techniq ues. In recent years, density functio nal theory (DFT) has been a shooting star in theoretical modeling. The development of better and better exch ange- correlation functi onals mad e it possible to calcu late many molecular properties with comp arable accuracies to traditional c orrelated ab initio methods, with more favorable comp utational co sts. In this article, we wish to repo rt the theoretical studie s on it by using DFT/ B۳LYP/۶-۳۱ G** meth od. The properties of the structural geometry,conformation energies for optim ized structures, molecul ar electrost atic potential (MEP), na tural bond orbital (NBO) analysis,H OMO and LUMO energies andsolvent effects have also been taken into account by usingt he continuu m model (P CM) and Onsager of five different s olvent.

کلیدواژه ها:

Density functional theory ، Solvent effect ، HOMO and LUMO en ergies ، NBO.