Origin of anti-hydrogen bond in CH3-Dimer : MO analysis

초록

Hobaza et al, have suggested the existence of a new type of bonding, termed anti-hydrogen bond, which has been identified in the T-shape structure dimmer and other benzene complexes interacting with carbon proton donors. In contrast to the features observed in conventional H bonds, the anti-H bond is characterized by a shortening of the C-H bond and by a blue shift of the C-H stretching frequency. Anti-hydrogen bond is the CH3-dimer from correlated ab intio computations. Optimized CH3-dimer shows a shortening of the X-H bond of the proton donor and a blue-shift of the X-H stretching frequency. Using the MO analysis, it can be shown that the hydrogen bonding interaction exists the characteristics of an anti-hydrogen bond.