A Novel Single-Electron Sodium Bond System of H3C center dot center dot center dot Na-Y (Y=H, OH, F, CCH, CN, and NC)

作者：Li Zhi Feng^*; Zhu Yuan Cheng; Zuo Guo Fang; Tang Hui An; Li Hong Yue

来源：International Journal of Quantum Chemistry, 2011, 111(3): 570-577.

DOI：10.1002/qua.22445

• single-electron sodium bond
• MP2
• NBO
• AIM

A novel single-electron sodium bond system of H3C center dot center dot center dot Na-H (I), H3C center dot center dot center dot Na-OH(II), H3C center dot center dot center dot Na-F(III), H3C center dot center dot center dot Na-CCH(IV), H3C center dot center dot center dot Na-CN (V) and H3C center dot center dot center dot Na-NC (VI) complexes has been studied by using MP2/6-311++G** and MP2/aug-cc-pVTZ methods for the first time. We demonstrated that the single-electron sodium bond H3C center dot center dot center dot Na-Y formed between H3C and Na-Y (Y=H, OH, F, CCH, CN, and NC) could induce the Na-Y increased and stretching frequencies of I-IV and VI are red-shifted, including the Na-N bond in complex V is blue-shifted abnormally. The interaction energies are calculated at two levels of theory [MP2, CCSD(T)] with different basis. The results shows that the strength of binding bond in group 2 (IV-VI) with pi electrons are stronger than that of group 1 (I-III) without pi electrons. For all complexes, the main orbital interactions between moieties H3C and Na-Y are LP1(C)-> LP*(1)(Na). By comparisons with some related systems, it is concluded that the strength of single-electron bond is increased in the order: hydrogen bond < bromine bond < sodium bond < lithium bond.

• 出版日期2011-3
• 单位天水师范学院