International Journal of Advancements in Technology
Open Access
ISSN: 0976-4860
+44 1478 350008
ISSN: 0976-4860
+44 1478 350008
Ayrat R. Khamatgalimov, L.I. Yakupov, V.I. Kovalenko
Kazan National Research Technological University, Russia
Posters & Accepted Abstracts: Int J Adv Technol
All empty fullerenes starting with C60 and higher ones, which were synthesized so far, satisfy the Isolated Pentagon Rule (IPR). So, the smaller fullerenes Cn (n<60) that do not obey this rule are highly unstable and can`t be obtained as empty molecules. However, they become stable as exohedral or endohedral derivatives. A good example is the successful production and characterization of small non-IPR fullerene C50 (isomer 271 (D5h)) as chlorine exohedral derivative C50Cl10. Considering this experimental success, the purpose of our theoretical investigations are identify the causes of stabilization of smaller fullerenes in the form of their derivatives and expand to lower fullerenes the approach developed early by us for higher fullerenes to establish possibility of their production.In this report, we investigated the molecular structures of non-IPR isomers 270 (D3) and 271 (D5h) of fullerene C50, that are the most energetically favourable isomers from possible 271 isomers. Quantum chemical calculations (DFT) show that both isomers have a closed electronic shells. The data about the distributions of single, double and delocalized π-bonds in researched isomer molecules are presented for the first time as well as their molecular formulas.It is found unusual for higher fullerenes chain of π-bonds delocalization passing through some cycles are appeared. It is shown that chlorine atoms in the exohedral derivative C50Cl10 of isomer 271 (D5h) are attached to the indacene substructures, confirming our recent conclusions about preference of π-delocalized hexagons in radical addition reactions. Identified features in the structures of lower fullerene molecules can be predictive of the ability to their synthesis as derivatives and will assist in their structure determination.
Ayrat Raisovich Khamatgalimov has completed his PhD from Kazan National Research Technological University, Russia and postdoctoral studies from Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS, Russia. He is Deputy Head of Research and Senior Researcher of Laboratory of Physical-Chemical Analysis in Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS, Russia. He is engaged in research in the field of physical chemistry and quantum-chemical calculations; in particular, he has expertise in calculations of electronic and geometric structures of higher fullerenes. He is an expert in the field of synchronic thermal analysis. The results of his research were published in more than 40 papers in reputed journals.
E-mail: ayrat_kh@iopc.ru