Summary
Mannequin quantum chemical calculations are carried out for the relative populations of two low-energy C60(OH)32 isomers at average temperatures, constantly utilizing each enthalpy and entropy elements of the Gibbs power, as a way to perceive the isomeric interaction at related artificial circumstances. The Gibbs power 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 Okay. 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.
