Nitrogen Inversion Potential in 6 Member Cycloalkanes: ab initio study

In this research the inversion potential for some 6 member cycloalkanes including N-R groups (R equals groups with different properties) were studied. It was shown that the inversion potential highly depends on substitution nature. Because of direct effect of substitutions on natural charge, the natural charge of each atom in molecules was calculated. It was shown that the inversion potential increase as the negative charge on nitrogen atom decreases. The inversion of nitrogen was tested by the maximum hardness principle (MHP). It is showed that the difference in chemical hardness increases as natural charge of nitrogen increases which also confirm previously seen results.