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Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes
Open accessAbstract
A new type of bonding, termed anti-hydrogen bond, is identified in the benzene dimer and other carbon proton donor complexes from correlated ab initio computations. Gradient optimization of the benzene dimer at the MP2/6-31G* and MP2/6-31G** levels shows a shortening of the C−H bond of the proton donor and a blue-shift of the corresponding C−H stretching frequency. The harmonic C−H stretching vibrational frequency shift agrees well with that evaluated for various anharmonic approaches. The blue-shift of the C−H stretching frequency was also found in the case of benzene complexes with other carbon proton donors, CH 4 and CHCl 3 . The anti-H-bonds are expected to be very significant for the structure and dynamics of biomolecules.
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Citations
Cited by
Noncovalent interactions: A challenge for experiment and theory
Müller-Dethlefs, K., & Hobza, P. (2000) · Chemical Reviews · doi:10.1021/cr9900331 · Cited by 1,781
Self-citationRaveendran, P., & Wallen, S. L. (2002) · Journal of the American Chemical Society · doi:10.1021/ja0174635 · Cited by 337
Metadata
- Authors
- Hobza, P., Špirko, V., Selzle, H. L., & Schlag, E. W.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-03-24
- Volume
- 102
- Issue
- 15
- Pages
- 2501-2504
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1985465446
- Cited by
- 350
- References
- 0
- FWCI
- 10.66
- Type
- journal article
- Language
- en
- Open access
- green
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- Hobza, P., Špirko, V., Selzle, H. L., & Schlag, E. W. (1998). Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp973374w
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