A Study On The Aromaticity And Kinetic Stability Of The Boron-and Nitrogen-Substituted Fullerene C₃₆ Insomer

The study on the aromaticity and kinetic stability of fullerenes is a topic ofreseach in fullerene chemistry. In this study, the aromaticity of all the possible isomersof C34BxNy(x+y=2) which have orginated from the fullerene cage C36with D6handwith D2dsymmetry has been examined by the topological resonance energy (TRE)method. Their kinetic stability has been examined by the bond resonance energy(BRE) method.The main points of this thesis are outlined as follows:In chapter1the origins and development of concepts related to aromaticity arepresented and the concepts of fullerenes and heterofulleres are introduced. Severalconventional indices of aromaticity, including geometric, energetic, and magneticindices were introduced and compared. The methods for determining kinetic stabilityof fullerenes are introduced. Finally, the research significance of this paper ispresented.In chapter2a systematic investigation of the aromaticity of heterofullereneisomers of C34BxNy(x+y=2) formed from the initial C36fullerene with D6hsymmetryis performed using the TRE method. The kinetic stability of the neutral molecule andits molecular ions have been studied by the means of the BRE method.In chapter3a systematic investigation on the aromaticity of the heterofullereneisomers of C34BxNy(x+y=2) formed from the initial C36fullerene with D2dsymmetryis performed using the TRE method. The kinetic stability of the neutral molecule andits molecular ions are studied using the BRE method.In chapter4the aromaticity of the heterofullerene isomers C30X6and C24X12(X=B, N) formed from the initial C36fullerene with D6hsymmetry is investigatedusing the TRE and the percentage topological resonance energy (%TRE) methods.The effects of the amount and the arrangement of nitrogen and boron atoms on the aromaticity of these molecules are analyzed. The results we obtained using the TREand%TRE methods were compared with the nucleus independent chemical shiftNICS(0) values at the cage center which were obtained by others. The localaromaticity is studied using the BRE method. Our results indicate that NICS(0) valuesat the cage center do not represent aromaticity correctly.