The IR Spectra, Molar Absorptivity, and Integrated Molar Absorptivity of the C76-D2 and C84-D2:22 Isomers

Abstract

The FT-IR spectra of the stable C76 and C84 isomers ofD2 symmetry, isolated by the new, advanced extraction and chromatographic methods and processes, were recorded by the KBr technique, over the relevant region from400 to 2000 cm−1, at room temperature. All the observed infrared bands are in excellent agreement with the semiempirical QCFF/PI, DFT, and TB potential calculations for these fullerenes, which is presented in this article, as the evidence of their validity. The molar absorptivity 𝜀��� and the integrated molar absorptivity 𝜓��� of their IR absorption bands were determined and reported together with the relative intensities. Excellent agreement is found between the relative intensities of the main and characteristic absorption maxima calculated from 𝜀��� 𝜆��� and from the 𝜓��� 𝜆��� values in adequate integration ranges. These results are significant for the identification and quantitative determination of the C76-D2 and C84-D2:22 fullerenes, 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.