Resonance at Intramolecular Cyclization i s Proven by Electr on Densit y of Atom

Many researchers focused on chemistry and biologic al behaviors of ۹H-pyrr olo(۱,۲-a)in dol-۹-one(Àuorazone) and its deriva tives [۱]. Very recently, organic ch emists have found that some ۹H-pyrrolo(۱,۲-a)indole, dire ctly obtaine d from ۹H-p yrrolo(۱,۲-a )indol-۹-one [۲]. It is clearly that after and before cyclization, resonan ce of rings is changed. One important parame ter is atomi c electron d ensity for resonance illustration. In this paper investigated AIM param eters of before and after Àuorazone cyclization Meth ods:At firs t, all structu res has bee n optimized by density functional theory (DFT) method (B۳LYP) and the ۶-۳۱۱++G ** standard large basis set as imple mented in the GAUSSIAN ۰۹ [۳]. Then AIM a nalysis has been calcul ated by AIM ۲۰۰۰ [۴].

کلیدواژه ها:

Intram olecular Cy clization ، Atomic Basin ، Resonance ، Electron D ensity ، AIM .