Density Functional Theory based study on structural, vibrational and NMR properties of cis - trans fulleropyrrolidine mono-adducts.

ABSTRACT: Since the early nineties, countless publications have been devoted to the study of possible uses of [60] fullerene (C60) and its derivatives in the fields of materials and nano-biomedical sciences. However, in spite of the importance of conformers notably from the pharmacological point of view, the cis/trans isomerization of C60 mono-adducts has been rarely seldom investigated. Here we present the results of DFT calculations of the structural, vibrational and NMR properties of both cis and trans isomers of fulleropyrrolidine mono-adduct obtained by photo-addition of glycine methyl ester to C60. Taken together, our results have shown that the cis isomer is more stable than the trans one. For the cis conformation, the simulated vibrational spectrum shows a more intense peak at 1298 cm-1. Whi

SUBMITTER: Bennia S 

PROVIDER: S-EPMC6242360 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature