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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2006

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

110

Issue of the periodical within the volume

3

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

7

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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