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