Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes
Year: 1998
Type: article
Abstract: 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.
DOI: 10.1021/jp973374w
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1985465446