| MATOUŠEK, Jiří, Petr KULHÁNEK, Michal ČAJAN and Jaroslav KOČA. Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene. Journal of Physical Chemistry A. 2006, vol. 110, No 3, p. 861-867. ISSN 1089-5639. |
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@article{610905,
author = {Matoušek, Jiří and Kulhánek, Petr and Čajan, Michal and Koča, Jaroslav},
article_number = {3},
keywords = {calixarene; calix[4]arene; molecular dynamics; force field; free energy calculations; solvent},
language = {eng},
issn = {1089-5639},
journal = {Journal of Physical Chemistry A},
title = {Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene},
volume = {110},
year = {2006}
}
TY - JOUR
ID - 610905
AU - Matoušek, Jiří - Kulhánek, Petr - Čajan, Michal - Koča, Jaroslav
PY - 2006
TI - Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene
JF - Journal of Physical Chemistry A
VL - 110
IS - 3
SP - 861-867
EP - 861-867
SN - 10895639
KW - calixarene
KW - calix[4]arene
KW - molecular dynamics
KW - force field
KW - free energy calculations
KW - solvent
N2 - 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 changes in 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 energy barriers 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 of qualitative MD data on solvated systems with RI-MP2 gas-phase data gave us very good agreement with experimental results.
ER -
MATOUŠEK, Jiří, Petr KULHÁNEK, Michal ČAJAN and Jaroslav KOČA. Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene. \textit{Journal of Physical Chemistry A}. 2006, vol.~110, No~3, p.~861-867. ISSN~1089-5639.
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