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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F06%3A00015290%21RIV10-MSM-14310___
rdf:type
n13:Vysledek skos:Concept
dcterms: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 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. 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.
dcterms:title
Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene
skos:prefLabel
Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene Effect of Solvation on Pinched Cone-Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene
skos:notation
RIV/00216224:14310/06:00015290!RIV10-MSM-14310___
n3:aktivita
n17:P n17:Z
n3:aktivity
P(GD204/03/H016), P(IAA400200503), Z(MSM0021622413)
n3:cisloPeriodika
3
n3:dodaniDat
n6:2010
n3:domaciTvurceVysledku
n11:1370839 n11:5590671 n11:3466272 n11:4347374
n3:druhVysledku
n15:J
n3:duvernostUdaju
n4:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
473204
n3:idVysledku
RIV/00216224:14310/06:00015290
n3:jazykVysledku
n10:eng
n3:klicovaSlova
calixarene; calix[4]arene; molecular dynamics; force field; free energy calculations; solvent
n3:klicoveSlovo
n7:calixarene n7:solvent n7:force%20field n7:free%20energy%20calculations n7:molecular%20dynamics n7:calix%5B4%5Darene
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[F059EB187FCA]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n19:CF
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
4
n3:projekt
n12:GD204%2F03%2FH016 n12:IAA400200503
n3:rokUplatneniVysledku
n6:2006
n3:svazekPeriodika
110
n3:tvurceVysledku
Matoušek, Jiří Čajan, Michal Koča, Jaroslav Kulhánek, Petr
n3:zamer
n16:MSM0021622413
s:issn
1089-5639
s:numberOfPages
7
n14:organizacniJednotka
14310