Nano Archive

Structure and properties of a series of arylselenium [60]fulleropyrrolidine derivatives

Jalbout, Abraham F. and Contreras-Torres, Flavio F. and Hameed, Ali Jameel and Trzaskowski, Bartou and Basiuk, Vladimir A. (2008) Structure and properties of a series of arylselenium [60]fulleropyrrolidine derivatives. JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 5 (4). pp. 554-562.

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Density functional theory calculations have been carried out at the B3LYP/3-21G* level of the theory to study a series of 1-(2,3 and 4-selenenyl derivatives-benzyl)-2-Pyridin-2-yl-pyrrolidinofullerenes based on their structural and electronic properties. We have considered derivatives, which include the following substitutions, attached to the Se atom: CH3, Cl and CN. The theoretical IR spectra, physical, chemical and thermodynamics properties of the molecules studied have been calculated and discussed.

Item Type:Article
Uncontrolled Keywords:fullerene; selenium; organoselenium; arylselenium; fulleropyrrolidine; density functional theory (DFT)
Subjects:Physical Science > Nano objects
Material Science > Nanostructured materials
ID Code:2872
Deposited By:Farnush Anwar
Deposited On:13 Jan 2009 11:28
Last Modified:13 Jan 2009 11:28

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