Structure of Amido Pyridinium Betaines: Persistent Intermolecular C-H⋅⋅⋅N Hydrogen Bonding in Solution.

摘要: A hydrogen bond of the type C-H⋅⋅⋅X (X=O or N) is known to influence structure and function chemical biological systems in solution. C-H⋅⋅⋅O bonding solution has been extensively studied, both experimentally computationally, whereas equivalent thermodynamic parameters have not enumerated for C-H⋅⋅⋅N bonds. This is, part, due lack that exhibit persistent bonds Herein, a class molecule based on biologically active norharman motif exhibits unsupported intermolecular described. pairwise interaction leads dimerisation give strengths about 7 kJ mol-1 per bond, which similar chemically relevant bonding. The experimental data supported by computational work, provides additional insight into consideration electrostatic orbital interactions allowed comparison between calculated extrapolated NMR shifts.