화학공학소재연구정보센터
Chemical Physics Letters, Vol.360, No.3-4, 256-263, 2002
An approach to estimate the energy of the intramolecular hydrogen bond
The problem of the energy of the intramolecular hydrogen bond is widely discussed in the literature, but it has not found an unequivocal univocal solution yet. The partition of the energy of the intramolecular hydrogen bond (DeltaE(T)) in chloro-derivatives of 2-(N-dimethylaminomethyl)-phenols calculated by ab initio and DFT methods was proposed and 'pure' DeltaE(T) values were estimated. These values correlate well with those of r(H...N) and electron density rho(r) obtained by the AIM method. (C) 2002 Elsevier Science B.V. All rights reserved.