The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition

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Authors	ČAJAN Michal LHOTÁK Pavel LANG Jan DVOŘÁKOVÁ Hana STIBOR Ivan KOČA Jaroslav
Year of publication	2002
Type	Article in Periodical
Magazine / Source	Journal of the chemical society. Perkin transactions II, Physical organic chemistry
MU Faculty or unit	Faculty of Science
Citation
Field	Physical chemistry and theoretical chemistry
Keywords	calix[4]arene; conformation; transition; DFT
Description	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.
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