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