화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.114, No.37, 10253-10260, 2010
Influence of Confinement on Hydrogen Bond Energy. The Case of the FH center dot center dot center dot NCH Dimer
The influence of the external pressure on the energy of the intermolecular hydrogen bond is investigated by modeling the pressure effects with helium atoms located at fixed points in space around the hydrogen bonded dimer. Several methods of estimating the energy of the H center dot center dot center dot N hydrogen bond in the He center dot center dot center dot FH center dot center dot center dot NCH center dot center dot center dot He model system are proposed. They show that the energy of the H center dot center dot center dot N hydrogen bond in this confined dimer decreases continuously with the reduction of the He center dot center dot center dot He distance, thus with the increase of the pressure effect exerted on the confined dimer.