ČAJAN, Michal, Pavel LHOTÁK, Jan LANG, Hana DVOŘÁKOVÁ, Ivan STIBOR a Jaroslav KOČA. The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition. Journal of the chemical society. Perkin transactions II, Physical organic chemistry. London: Chemical society, 2002, roč. 100, č. 1, s. 1922-1929. ISSN 1472-779X. |
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@article{406062, author = {Čajan, Michal and Lhoták, Pavel and Lang, Jan and Dvořáková, Hana and Stibor, Ivan and Koča, Jaroslav}, article_location = {London}, article_number = {1}, keywords = {calix[4]arene; conformation; transition; DFT}, language = {eng}, issn = {1472-779X}, journal = {Journal of the chemical society. Perkin transactions II, Physical organic chemistry}, title = {The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition}, volume = {100}, year = {2002} }
TY - JOUR ID - 406062 AU - Čajan, Michal - Lhoták, Pavel - Lang, Jan - Dvořáková, Hana - Stibor, Ivan - Koča, Jaroslav PY - 2002 TI - The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition JF - Journal of the chemical society. Perkin transactions II, Physical organic chemistry VL - 100 IS - 1 SP - 1922 EP - 1922 PB - Chemical society SN - 1472779X KW - calix[4]arene KW - conformation KW - transition KW - DFT N2 - This work is focused on the dynamics and thermodynamics of the pinched cone-pinched cone interconversion of calix[4]arenes. The behaviour of methylene bridged non-substituted tetraalkoxycalix[4]arene and its tetraalkoxythiacalix[4]arene analogue is compared. Energetic and structural changes during this interconversion have been closely studied by HF and DFT quantum chemistry methods in combination with temperature -dependent 1 H NMR spectroscopy. The most important stationary points-minima and transition states on the potential energy surface have been identified and their symmetry and other structural properties have been determined. ER -
ČAJAN, Michal, Pavel LHOTÁK, Jan LANG, Hana DVOŘÁKOVÁ, Ivan STIBOR a Jaroslav KOČA. The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition. \textit{Journal of the chemical society. Perkin transactions II, Physical organic chemistry}. London: Chemical society, 2002, roč.~100, č.~1, s.~1922-1929. ISSN~1472-779X.
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