C60(OH)32 fullerenols: calculated temperature-sensitive isomeric interaction: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 0, No 0

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    Summary

    Mannequin quantum chemical calculations are carried out for the relative populations of two low-energy C60(OH)32 isomers at reasonable temperatures, constantly utilizing each enthalpy and entropy parts of the Gibbs vitality, with a purpose to perceive the isomeric interaction at related artificial circumstances. The Gibbs vitality relies on the M06-2X/6-311++G** energetics and M06-2X/3-21G entropy. Owing to the entropy results, the relative populations of the C60(OH)32 isomers change fairly quick in order that the equimolarity between each species is reached already at a temperature of 266 K. The calculations point out a robust sensitivity of the C60(OH)32 isomeric relative populations to temperature adjustments (a characteristic helpful for yield optimization with a specific isomer). Calculated knowledge on construction, cost distribution, digital and IR vibrational spectra are offered, too. Doable roles of the inter-isomeric thermodynamic equilibrium and solubility are mentioned. The outcomes, the primary of its sort for polyhydroxylated fullerenes, are encouraging for additional such research with different isomeric fullerenols.

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