Theoretical investigation of the electronic structure of 1-(3,4; 3,5 and 3,6-bis-selenocyanato-phenyl) pyrrolidinofullerenes

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.

Graphical abstractWe have examined 1-(3,4; 3,5 and 3,6-bis-selenocyanato-phenyl)pyrrolidinofullerenes systems theoretically using DFT theory. Full geometry optimization was performed for the systems studied at the B3LYP/3-21G∗ and B3LYP/6-31G∗ levels of theory. The optimized structures and the electronic properties of the molecules are obtained. On all levels of theory the ortho isomer is predicted to be the most stable.Figure optionsDownload full-size imageDownload as PowerPoint slide