C60(OH)32 fullerenols: Calculated temperature-sensitive isomeric interplay

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10453809" target="_blank" >RIV/00216208:11310/22:10453809 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=LRtUzoWXHB" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=LRtUzoWXHB</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2022.2082415" target="_blank" >10.1080/1536383X.2022.2082415</a>

Result language
angličtina
Original language name
C60(OH)32 fullerenols: Calculated temperature-sensitive isomeric interplay
Original language description
Model quantum chemical calculations are carried out for the relative populations of two low-energy C(60)(OH)(32) isomers at moderate temperatures, consistently using both enthalpy and entropy components of the Gibbs energy, in order to understand the isomeric interplay at relevant synthetic conditions. The Gibbs energy is based on the M06-2X/6-311++G** energetics and M06-2X/3-21G entropy. Owing to the entropy effects, the relative populations of the C(60)(OH)(32) isomers change quite fast so that the equimolarity between both species is reached already at a temperature of 266 K. The calculations indicate a strong sensitivity of the C(60)(OH)(32) isomeric relative populations to temperature changes (a feature useful for yield optimization with a selected isomer). Calculated data on structure, charge distribution, electronic and IR vibrational spectra are presented, too. Possible roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed. The results, the first of its type for polyhydroxylated fullerenes, are encouraging for further such studies with other isomeric fullerenols.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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