IR Spectroscopic Characterization of the C76-D2 and C84-D2:22 Isomers for their Qualitative and Quantitative Determination

The FT-IR spectra of the stable C76 and C84 isomers of D2 symmetry, isolated by the new, advanced
extraction and chromatographic methods and processes, were recorded by the KBr technique, over
the relevant region from 400 to 2000 cm-1, at room temperature. All the observed infrared bands were
in excellent agreement with the semiempirical QCFF/PI, DFT, and TB potential calculations for these
fullerenes, which was presented, as the evidence of their validity. The molar absorptivity ε and the
integrated molar absorptivity ψ of their IR absorption bands, both the main, convoluted, as well as
deconvoluted, were determined. Excellent agreement was found between the relative intensities of
the main and characteristic absorption maxima calculated from ελ and from the ψλ values in adequate
integration ranges. These results are significant for the quantitative determination of the C76-D2 and
C84-D2:22 isomers. All the obtained data are important for their identification and quantitative
assessment, either in natural resources on Earth and in space or in artificially synthesized and
biomaterials, electronic, optical, and biomedical devices, sensors, polymers, optical limiters, solar
cells, organic field effect transistors, special lenses, diagnostic and therapeutic agents,
pharmaceutical substances in biomedical engineering, and so forth.