Mechanismus přesmyku řetězce vodíkových vazeb v Tetrahydroxycalix[4]arenu a Tetrahydroxythiacalix[4]arenu

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F08%3A00024135" target="_blank" >RIV/00216224:14310/08:00024135 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/08:00009958

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Mechanism of Hydrogen Bond Array Isomerization in Tetrahydroxycalix[4]arene and Tetrahydroxythiacalix[4]arene

Popis výsledku v původním jazyce

Possible rearrangement mechanisms of hydrogen bond array formed at the lower rim of tetrahydroxycalix[4]arene and tetrahydroxythiacalix[4]arene were studied by means of the density functional theory and RI/MP2 modification of Moller Plesset perturbationtheory. Influence of solvent to height of energy barriers was quantified using the COSMO model of implicit solvent (chloroform). Generally, two types of mechanisms were investigated. The first is represented by synchronous single step jump of all four hydroxyl protons. Pathways of the second mechanism include the rotation of one or more hydroxyl groups around the CArO bond. Theoretical results, in agreement with recently published experimental data (Lang, J. et al. J. Chem. Phys. 2005, 122, 044056), prefer jump mechanism for the methylene bridged calix[4]arene. Concerning the thiacalix[4]arene, results obtained by COSMO as well as RI-MP2 calculations show, that the rotational mechanism is very competitive and it could even be more favor

Název v anglickém jazyce

Mechanism of Hydrogen Bond Array Isomerization in Tetrahydroxycalix[4]arene and Tetrahydroxythiacalix[4]arene

Popis výsledku anglicky

Possible rearrangement mechanisms of hydrogen bond array formed at the lower rim of tetrahydroxycalix[4]arene and tetrahydroxythiacalix[4]arene were studied by means of the density functional theory and RI/MP2 modification of Moller Plesset perturbationtheory. Influence of solvent to height of energy barriers was quantified using the COSMO model of implicit solvent (chloroform). Generally, two types of mechanisms were investigated. The first is represented by synchronous single step jump of all four hydroxyl protons. Pathways of the second mechanism include the rotation of one or more hydroxyl groups around the CArO bond. Theoretical results, in agreement with recently published experimental data (Lang, J. et al. J. Chem. Phys. 2005, 122, 044056), prefer jump mechanism for the methylene bridged calix[4]arene. Concerning the thiacalix[4]arene, results obtained by COSMO as well as RI-MP2 calculations show, that the rotational mechanism is very competitive and it could even be more favor

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

112

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

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Kód UT WoS článku

000252815100038

EID výsledku v databázi Scopus

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