Understanding self-organization of the inclusion complexes in the solid state-DSC, NMR and DFT studies

The relationship between DSC profiles and changes of 13C and 31P the spin–lattice relaxation time of the host and 1H T1 of guest in inclusion complexes of bis[6‐O,6‐O′‐(1,2:3,4‐diisopropylidene‐α‐D‐galactopyranosyl)thiophosphoryl] disulfide (DGTD) with n‐propanol is discussed in term of guest migration in the crystal lattice. 1H–13C FSLG HETCOR experiment recorded with different contact times was employed to establish the guest localization in the crystal lattice for different modifications of the inclusion complex. The migration pathway of the guest was verified by means of theoretical DFT calculations. Copyright © 2005 John Wiley & Sons, Ltd. Solid state NMR is used to establish alignment of the guest molecule in the crystal lattice of host.