Issue 47, 2009

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 halogen bond. By comparisons with some related systems, it is concluded that the strength of single-electron bond is increased in the order: hydrogen bond < sodium bond < bromine bond < lithium bond.

Graphical abstract: Prediction and characterization of the single-electron sodium bond complexes Y–C⋯Na–H [Y = H3, H3CH2, (H3C)2H and (H3C)3]

Article information

Article type
Paper
Submitted
06 Jul 2009
Accepted
16 Sep 2009
First published
13 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 11113-11120

Prediction and characterization of the single-electron sodium bond complexes Y–C⋯Na–H [Y = H3, H3CH2, (H3C)2H and (H3C)3]

L. Zhi-Feng, Z. Yuan-Cheng and L. Hui-Xue, Phys. Chem. Chem. Phys., 2009, 11, 11113 DOI: 10.1039/B913363A

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