Hydrogen-Bond Dynamics of C-H center dot center dot center dot O Interactions: The Chloroform center dot center dot center dot Acetone Case
authors Vaz, PD; Nolasco, MM; Gil, FPSC; Ribeiro-Claro, PJA; Tomikinson, J
nationality International
journal CHEMISTRY-A EUROPEAN JOURNAL
author keywords ab initio calculations; hydrogen bonds; neutron diffraction; supramolecular chemistry; vibrational spectroscopy
keywords PROTON MAGNETIC RESONANCE; SPECTROSCOPIC BEHAVIOR; COMPLEX-FORMATION; LIQUID-PHASE; RED-SHIFT; AB-INITIO; MIXTURES; RAMAN; 2-PROPANONE; ORBITALS
abstract Spectroscopic evidence for C-H center dot center dot center dot O hydrogen bonding in chloroform center dot center dot center dot acetone [Cl3CH center dot center dot center dot O=C(CH3)(2)] mixtures was obtained from vibrational inelastic neutron scattering (INS) spectra. Comparison between the INS spectra of pure samples and their binary mixtures reveals the presence of new bands at about 82, 130 and 170 cm(-1). Assignment of the 82 cm(-1) band to the vO center dot center dot center dot H anti-translational mode is considered and discussed. In addition, the beta C-H mode of CHCl3 at 1242 cm(-1) is split in the spectra of the mixtures, and the high-wavenumber component is assigned to the hydrogen-bonded complex. The plot of the integrated intensity of this component shows a maximum for x=0.5, in agreement with the 1:1 stoichiometry of the chloroform center dot center dot center dot acetone complex, with a calculated complexation constant of 0.15 dm(3)mol(-1). Results also show that the complex behaves as an independent entity, that is, despite being weak, such interactions play a key role in supramolecular chemistry.
publisher WILEY-V C H VERLAG GMBH
issn 0947-6539
year published 2010
volume 16
issue 30
beginning page 9010
ending page 9017
digital object identifier (doi) 10.1002/chem.201000479
web of science category Chemistry, Multidisciplinary
subject category Chemistry
unique article identifier WOS:000281312800013
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