Proton-transfer paths in CH center dot center dot center dot O hydrogen bonds

作者：Majerz Irena^*; Olovsson Ivar

来源：RSC Advances, 2012, 2(6): 2545-2552.

DOI：10.1039/c2ra01223e

Potential energy surfaces for a series of intermolecular CH center dot center dot center dot O hydrogen bonds have been calculated in order to determine the Quantum Mechanical Reaction Coordinates (QMRCs). The results have shown that one QMRC curve is common for strong C-H center dot center dot center dot O hydrogen bonds, and another for very weak interactions. For intermediate hydrogen bonds the shape of the potential energy curve depends on the particular type of the C-H center dot center dot center dot O bond, which is related to the proton donor ability and geometry of the hydrogen bridge.

• 出版日期2012