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The remaining quantity of CHFClI (about 1 g) was used for
cell experiments. The vacuum chamber of our molecular beam
device is used as a room temperature static cell with a volume
of 50 dm3 and an absorption length of 5 m, which enables
injection of low sample pressures (0.05 mbar for the n4 band of
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recording. This is interpreted as resulting from the slow
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minimize baseline artifacts.61 VCD spectra were recorded for
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Calculations: Optimized geometries, vibrational frequencies
and IR and VCD intensities were calculated at the DFT level
with Gaussian 0321 with a variety of basis sets and functionals
for the (S)-enantiomer (B3LYP functional with LanL2DZ,62–64
CEP-121G,65 and SDD66 basis sets; B3PW91 functional with
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Lorentzian bands with 6 cmꢀ1 half-width for comparison to
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Acknowledgements
Professor Schurig and Dr Jiang are warmly thanked for their
help in measuring the ee’s of CHFClI samples with their GPC
apparatus. Professor Roussel and Dr Vanthuyne are also
warmly thanked for their help in finding the wright conditions
for the analytical HPLC separation of cryptophanes. Part of
this work was supported by the Institut du Developpement et
des Ressources en Informatique Scientifique (IDRIS), contract
41715. Fabrice Willaert is thanked for the millimetre wave
measurements.
27 J. M. L. Martin and A. J. Sundermann, J. Chem. Phys., 2001, 114,
3408.
28 Basis sets were obtained from the Extensible Computational
Chemistry Environment Basis Set Database, Version 6/19/03, as
developed and distributed by the Molecular Science Computing
Facility, Environmental and Molecular Sciences Laboratory which
is part of the Pacific Northwest Laboratory, P.O. Box 999, Rich-
land, Washington 99352, USA, and funded by the U.S. Depart-
ment of Energy. The Pacific Northwest Laboratory is a multi-
program laboratory operated by Battelle Memorial Institute for
the U.S. Department of Energy under contract DE-AC06-76RLO
1830. Contact David Feller or Karen Schuchardt for further
information.
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