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Theoretical investigation of the electronic structure of 1-(3,4; 3,5 and 3,6-bis-selenocyanato-phenyl) pyrrolidinofullerenes |
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| Authors: | Abraham F. Jalbout Bartosz Trzaskowski |
| Affiliation: | a Institute of Chemistry, National Autonomous University of Mexico, Mexico City, Mexico b NASA Astrobiology Institute and Department of Chemistry, University of Arizona, Tucson, AZ 85721, United States c Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq |
| Abstract: | The electronic structures and geometries of 1-(3,4; 3,5 and 3,6-bis-Selenocyanato-phenyl) pyrrolidinofullerenes were investigated theoretically using Density Functional theory at the B3LYP/3-21G∗ and B3LYP/6-31G∗ levels of theory. On all levels of theory the ortho isomer is predicted to be the most stable. The obtained optimized geometries, electronic properties and energetics of structural variables are discussed. |
| Keywords: | 61.20.Ja 61.25.Em 61.46.+w 62.10.+s 82.70.Uv |
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