Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F06%3A00015290" target="_blank" >RIV/00216224:14310/06:00015290 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene

Popis výsledku v původním jazyce

The pinched cone-pinched cone interconversion (PCI) of tetraethoxy substituted calix[4]arene and thiacalix[4]arene was studied by means of molecular dynamics using the GAFF force field and quantum mechanics. Influence of solvent was expressed by changesin cavity geometries as well as in free energy barriers that were calculated using constrained MD simulations. Water and chloroform were found to reduce the energy barriers in comparison with vacuum simulations. Only qualitative agreement between energybarriers calculated by MD and experimental values was achieved. Also, quantum chemical calculations were performed with the RI-MP2 method, and a better description of PCI was achieved than that previously obtained by HF or DFT methods. The combination ofqualitative MD data on solvated systems with RI-MP2 gas-phase data gave us very good agreement with experimental results.

Název v anglickém jazyce

Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene

Popis výsledku anglicky

The pinched cone-pinched cone interconversion (PCI) of tetraethoxy substituted calix[4]arene and thiacalix[4]arene was studied by means of molecular dynamics using the GAFF force field and quantum mechanics. Influence of solvent was expressed by changesin cavity geometries as well as in free energy barriers that were calculated using constrained MD simulations. Water and chloroform were found to reduce the energy barriers in comparison with vacuum simulations. Only qualitative agreement between energybarriers calculated by MD and experimental values was achieved. Also, quantum chemical calculations were performed with the RI-MP2 method, and a better description of PCI was achieved than that previously obtained by HF or DFT methods. The combination ofqualitative MD data on solvated systems with RI-MP2 gas-phase data gave us very good agreement with experimental results.

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

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2006

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

110

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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