A DFT stud y of the structure a nd electr onic prop erties of Benzoxazole

In recent years of Benzoxazole and the ir by-produ cts have b een studied due to stru cture prope rties such high quantum yields, high non-linear optic al effectiveness, biol ogical activities, photo-stable proper ties and ca pabilities to ligate transi tion metals [۱-۲]. Therefore, benzoxazole com pounds and their deriva tives have been widely applied for use in chemistery and medicine. In this paper, we have studied the thermodynami c and electr onic properties of this molecule of t he title comp ound was also perform ed at B۳LY P/۶-۳۱G* le vel.

کلیدواژه ها:

Benzoxazole ، DF T ، HOMO- LUMO ، Qua ntum molec ular descrip tors