Anti-hydrogen bond between chloroform and fluorobenzene

Accurate theoretical calculations (ab initio MP2/6-31G * counterpoise-corrected gradient optimization, harmonic and anharmonic vibrational analysis) on the fluorobenzene⋯chloroform complex predict a new type of bonding, termed the anti-hydrogen bond. This bond distinguishes itself by the contraction...

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Bibliographic Details
Published in:Chemical physics letters 1999-01, Vol.299 (2), p.180-186
Main Authors: Hobza, Pavel, Špirko, Vladimı́r, Havlas, Zdeněk, Buchhold, Konstantin, Reimann, Bernd, Barth, Hans-Dieter, Brutschy, Bernhard
Format: Article
Language:English
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Summary:Accurate theoretical calculations (ab initio MP2/6-31G * counterpoise-corrected gradient optimization, harmonic and anharmonic vibrational analysis) on the fluorobenzene⋯chloroform complex predict a new type of bonding, termed the anti-hydrogen bond. This bond distinguishes itself by the contraction of the C–H bond of chloroform and a blue shift of the corresponding stretching frequency, i.e. features opposite to those characteristic for a hydrogen bond. The predicted blue shift was confirmed experimentally by double-resonance infrared ion-depletion spectroscopy. The calculated blue shift of the chloroform C–H stretching frequency (12 cm −1) agrees with the experimental value of 14 cm −1. The anti-hydrogen bond originates from the dispersive interaction between molecules (contrary to the hydrogen bond which is of electrostatic origin). It plays a significant role in benzene-containing molecular clusters and is expected to be of consequence for the structure of biomolecules.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(98)01264-0