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HomeNanotechnologyC60(OH)32 fullerenols: calculated temperature-sensitive isomeric interaction: Fullerenes, Nanotubes and Carbon Nanostructures: Vol...

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


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 power, in an effort to perceive the isomeric interaction at related artificial situations. The Gibbs power is predicated 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 powerful sensitivity of the C60(OH)32 isomeric relative populations to temperature modifications (a characteristic helpful for yield optimization with a specific isomer). Calculated information 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 kind for polyhydroxylated fullerenes, are encouraging for additional such research with different isomeric fullerenols.

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