Theoretical study of some aromatic compounds

Aromaticity is an important c oncept in physical organ ic chemistr y. Because of the importance of aromaticity, there have been many attem pts to rationalize and quantify this p roperty. Si nce it is not an observable quantity, t here is not any general ly accepted single quantative definition of aromaticity. According to the most definition of Sch leyer and co-workers [۱], aromaticity is a manifestation of electron delocalization in closed circuits, results in energy red uction. Aromaticity is usually evalu ated indirectly by measuring a physicochem ical proper ty that reflect s the aromatic characte r of a molecule. Several criteria hav e been put forward in attempts to rationalize and quantify th e concept of aromaticity. These can be divided into i) classical criteria, namely, e nergetic, str uctural, magnetic and reactivity based measure s and ii) ele ctronic prope rties. Here, we briefly i ntroduce those indicators that are us ed in the cu rrent research. The presen t study is directed to show how the properties d erived from the topolog ical analysis of the electr on density c an be applied for descrip tion of diff erent aromaticity indices .

کلیدواژه ها:

Aromaticity ، RCP and BCP properties ، AIM ، Polycyclic aromatic hydrocarbon