氰化物与吡咯复合物氢键强度的理论研究

The R-C≡N…pyrrole (R=H, CH3, CH2F, CHF2, CF3, NH2, BH2, OH, F, CH2Cl, CHCl2, CCl3, Li, Na) complexes were considered as the simple sample for measure of hydrogen bonding strength. Density functional theory B3LYP/6-311 G^** level was applied to the optimization of geometries of complexes and monomers. Measure of hydrogen bonding strength based on geometrical and topological parameters, which were derived from the AIM theory, was analyzed. Additionally, natural bond orbital (NBO) analysis and frequency calculations were performed.From the computation results it was found that the electronic density at N-H bond critical points was also strictly correlated with the hydrogen bonding strength.

Theoretical Study on Measure of Hydrogen Bonding Strength: R?CN…pyrrole Complexes

The R? C?N…pyrrole(R=H, CH₃, CH₂F, CHF₂, CF₃, NH₂, BH₂, OH, F, CH₂Cl, CHCl₂, CCl₃, Li, Na) com‐plexes were considered as the simple sample for measure of hydrogen bonding strength. Density functional theory B3LYP/6‐311++G^** level was applied to the optimization of geometries of complexes and monomers. Measure of hydrogen bonding strength based on geometrical and topological parameters, which were derived from the AIM theory, was analyzed. Additionally, natural bond orbital (NBO) analysis and frequency calculations were performed. From the computation results it was found that the electronic density at N? H bond critical points was also strictly correlated with the hydrogen bonding strength.