Influence of confinement on hydrogen bond energy. The case of the FH···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···N hydrogen bond in the He···FH···NCH···He model system are proposed. They show that the energy of the H···N hydrogen bond in this confined dimer decreases continuously with the reduction of the He···He distance, thus with the increase of the pressure effect exerted on the confined dimer.
Jabłoński
Mirosław
M
Department of Quantum Chemistry, Nicolaus Copernicus UniVersity, PL-87 100 Toruń, Poland. teojab@chem.uni.torun.pl
Solà
Miquel
M