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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Abstract
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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