The exact location and orientation of dynamic species in structural studies continues to be a serious challenge, yet it is of paramount importance in modeling guest-host interactions so as to improve our understanding of the multiple weak interactions that govern many chemical and biological processes. The acetone guest in the tBC (p-tert-butylcalixarene) host presents such a challenge, as initial guest positions obtained from single crystal X-ray diffraction (XRD) are incompatible with the \ub2H NMR spectrum. A detailed consideration of the diffraction data showed that more complicated structural models could be constructed that were consistent with the NMR data and still yielded satisfactory diffraction residuals. These models agree that ...
The first inclusion complex of acetonitrile in a molecular cavity is described; X-ray structure and ...
The synthesis and conformational analysis of the title compound 1 by dynamic NMR spectroscopy and MM...
p-tert-Butylcalix[4]arene forms three compounds with n-butylamine, two weakly interacting guest-host...
We report the analysis of the structure and dynamics of the calix[4]arene bis-crown derivative (Dc3)...
This crystal structure study examines systematically the effect of guest size and guest substituents...
The distance between the host and guest molecular components of the supramolecular inclusion compoun...
We describe here a procedure to bridge the gap in the field of calixarene physicochemistry between s...
We describe here a procedure to bridge the gap in the field of calixarene physicochemistry between s...
We report molecular dynamics simulations of the acetonitrile clathrate of hydroquinone, with a focus...
The structures of partially self-included forms of para-alkanoyl calix[4]arenes, with different leng...
The study of solid p-tert-butylcalix[4]arene and its compounds with a variety of techniques has prov...
The influence of the solvents dichloromethane and chloroform on the conformational distribution of a...
Solid-state H-2 NMR powder spectra and T-1 longitudinal relaxation data have been collected for carc...
We report the first quantum mechanical calculations of p-tert-butylcalix[4]arene inclusion complexes...
The quantum motion of guest molecules has been studied in a variety of calixarene host-guest complex...
The first inclusion complex of acetonitrile in a molecular cavity is described; X-ray structure and ...
The synthesis and conformational analysis of the title compound 1 by dynamic NMR spectroscopy and MM...
p-tert-Butylcalix[4]arene forms three compounds with n-butylamine, two weakly interacting guest-host...
We report the analysis of the structure and dynamics of the calix[4]arene bis-crown derivative (Dc3)...
This crystal structure study examines systematically the effect of guest size and guest substituents...
The distance between the host and guest molecular components of the supramolecular inclusion compoun...
We describe here a procedure to bridge the gap in the field of calixarene physicochemistry between s...
We describe here a procedure to bridge the gap in the field of calixarene physicochemistry between s...
We report molecular dynamics simulations of the acetonitrile clathrate of hydroquinone, with a focus...
The structures of partially self-included forms of para-alkanoyl calix[4]arenes, with different leng...
The study of solid p-tert-butylcalix[4]arene and its compounds with a variety of techniques has prov...
The influence of the solvents dichloromethane and chloroform on the conformational distribution of a...
Solid-state H-2 NMR powder spectra and T-1 longitudinal relaxation data have been collected for carc...
We report the first quantum mechanical calculations of p-tert-butylcalix[4]arene inclusion complexes...
The quantum motion of guest molecules has been studied in a variety of calixarene host-guest complex...
The first inclusion complex of acetonitrile in a molecular cavity is described; X-ray structure and ...
The synthesis and conformational analysis of the title compound 1 by dynamic NMR spectroscopy and MM...
p-tert-Butylcalix[4]arene forms three compounds with n-butylamine, two weakly interacting guest-host...