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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Centrum pro cílenou syntézu a aplikace perspektivních materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Fullerenes, Nanotubes, and Carbon Nanostructures

ISSN

1536-383X

e-ISSN

1536-4046

Svazek periodika

30

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

1193-1198

Kód UT WoS článku

000812216200001

EID výsledku v databázi Scopus

2-s2.0-85132295496