The inclusion of carbon disulfide in p-tert-butylcalix[4]- and [6]arene - A combined crystallographic and vibrational spectroscopic study

The inclusion complexes formed from carbon disulfide and p-tert-butylcalix [4]arene (1 . CS2) or p-tert-butylcalix[6]arene (2 . CS2) were investigated by X-ray crystal structure analysis, infrared (IR) and Raman spectroscopy. The complex 1 . CS2 crystallises in the space group P4/n, 2 . CS2 in the s pace 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-rert-butylcalix[6]arene clathrate, self-complexation of one tert-butyl gr oup in the cavity of another calix[6]arene can be observed. Due to inclusio n, the symmetry of CS2 is lowered both in the p-tert-butylcalix[4]arene and p-tert-butylcalix[6]arene case causing significant shifts in the fully ass igned infrared and Raman spectra.