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

• Autoři: ČAJAN Michal; LHOTÁK Pavel; LANG Jan; DVOŘÁKOVÁ Hana; STIBOR Ivan; KOČA Jaroslav
• Rok publikování: 2002
• Druh: Článek v odborném periodiku
• Časopis / Zdroj: Journal of the chemical society. Perkin transactions II, Physical organic chemistry
• Fakulta / Pracoviště MU: Přírodovědecká fakulta
• Obor: Fyzikální chemie a teoretická chemie
• Klíčová slova: calix[4]arene; conformation; transition; DFT
• Popis: 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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