Prediction and characterization of the single-electron sodium bond complexes Y–C⋯Na–H [Y = H3, H3CH2, (H3C)2H and (H3C)3]
Abstract
The prediction and characterization of the single-electron sodium bond complexes Y–C⋯Na–H [Y = H3, H3CH2, (H3C)2H and (H3C)3] have been investigated for the first time by using MP2/6-311++G(d,p), MP2/6-311++G(2d,2p) and MP2/aug-cc-pVDZ methods. The strength of the interactions in H3C⋯Na–H, H3CH2C⋯Na–H, (H3C)2HC⋯Na–H, and (H3C)3C⋯Na–H complexes has been analyzed. It is shown that the (H3C)3C radical with Na–H forms the strongest single-electron sodium bond, followed by the (H3C)2HC radical and then the H3CH2C radical. H3C radical forms the weakest single-electron sodium bond. NBO and AIM analyses have also been used to estimate such conclusions. Furthermore, there are few linear/nonlinear relationships among the several parameters in system and the interaction mode of single-electron Na bond is LP1(C) → LP1*(Na), which is different from the single-electron H bond and single electron