0181672 - UFCH-W 20030099 RIV DE eng J - Journal Article
Hobza, Pavel - Havlas, Zdeněk
Improper, Blue-Shifting Hydrogen Bond.
Theoretical Chemistry Accounts. Roč. 108, - (2002), s. 325-334. ISSN 1432-881X. E-ISSN 1432-2234
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905; CEZ:AV0Z4040901
Keywords : improper, blue-shifting hydrogen bond * properties * nature
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.421, year: 2002

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.
Permanent Link: http://hdl.handle.net/11104/0078206