Properties of strong hydrogen-bonded systems: The formation of hydrogen-bonded ion pair in amine·HCL systems |
| |
Authors: | MM Szczȩśniak Z Latajka H Ratajczak WJ Orville-Thomas |
| |
Institution: | Institute of Chemistry, University of Wroc?aw, 50-383 Wroc?aw, Poland;Department of Chemistry and Applied Chemistry, University of Salford, Salford M5 4WT, UK |
| |
Abstract: | The hydrogen-bonded complexes between CH3NH2 and (CH3)2NH with HCl have been studied by the ab initio molecular orbital method using the 4–31G basis set. Calculations show that the proton potential curve has a single minimum near to the nitrogen atom in both complexes. This means that the proton has been transferred from HCl to the amine. ΔE and the dipole moment of the complexes studied are as follows: ?18.2 kcal mol?1, 10.3 D for methylamine ·HCl, and ?21.7 kcal mol?1 11.1 D for the corresponding dimethylamine complex. Other properties of the hydrogen-bonded ion pairs are discussed. |
| |
Keywords: | Present address Netherlands Energy Research Foundation E C N Chemistry Department Petten The Netherlands |
本文献已被 ScienceDirect 等数据库收录! |