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Improper, Blue-Shifting Hydrogen Bond
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SYSNO ASEP 0181672 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Improper, Blue-Shifting Hydrogen Bond Author(s) Hobza, Pavel (UFCH-W)
Havlas, Zdeněk (UOCHB-X) RID, ORCIDSource Title Theoretical Chemistry Accounts - ISSN 1432-881X
Roč. 108, - (2002), s. 325-334Number of pages 10 s. Language eng - English Country DE - Germany Keywords improper, blue-shifting hydrogen bond ; properties ; nature Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z4055905 - UOCHB-X AV0Z4040901 - UFCH-W Annotation The spectral manifestation and the nature of improper, blue-shifting hydrogen-bonded complexes are entirely different from those of standard hydrogen-bonded complexes. While the latter class of complexes is characterized by an elongation of the X-H bond and a concomitant red shift of the respective stretch frequency, a contraction of the X-H bond and a blue shift of the X-H stretch frequency are typical for the former class of complexes. Both classes of complexes exhibit electron-density transfer from the proton acceptor to the proton donor. In the case of hydrogen-bonded complexes, the electron-density transfer is mostly larger then in the improper complexes. The role of the charge transfer and electrostatic interaction is discussed. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2004
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