Ab initio and AIM studies on measures of hydrogen bonding strength - R-C equivalent to N center dot center dot center dot HF and R-C equivalent to N center dot center dot center dot HCl complexes

摘要

The R-C=N...H-X (R = H, F, Li, CH3, CH2F, CHF2, CF3, NO2, NH2, BH2, OH; X = F, Cl) complexes are considered here as the simple sample for the consideration of different measures of H-bond strength. MP2/6-311++G** level of theory is applied for an optimisation of geometries of complexes and monomers. Measures of H-bond strength based on geometrical and topological parameters of H-X proton donating bond and on parameters of H...N distance are analysed. Additionally the factor analysis is applied to confirm correlations found between H-bond energy and investigated measures. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 41]