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The inclusion complexes formed from carbon disulfide and p-tert-butylcalix[4]arene ( 1·CS 2 ) or p-tert-butylcalix[6]arene (2·CS 2 ) were investigated by X-ray crystal structure analysis, infrared (IR) and Raman spectroscopy. The complex 1·CS 2  crystallises in the space group P4/n, 2·CS 2  in the space group P2 1 /n. In case of p-tert-butylcalix[4]arene as host the carbon disulfide molecule is included in the cavity. In the crystal structure of p-tert-butylcalix[ 6]arene clathrate, self-complexation of one tert-butyl group in the cavity of another calix[ 6]arene can be observed. Due to inclusion, the symmetry of CS 2  is lowered both in the p-tert- butylcalix[4]arene and p-tert-butylcalix[6]arene case causing significant shifts in the fully assigned infrared and Raman spectra.

The Inclusion of Carbon Disulfide in p-tert-Butylcalix[4]-and [6 ]arene - A Combined Crystallographic and Vibrational Spectroscopic Study