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1.
Zhi‐Feng Li Yuan‐Cheng Zhu Guo‐Fang Zuo Hui‐An Tang Hong‐Yü Li 《International journal of quantum chemistry》2011,111(3):570-577
A novel single‐electron sodium bond system of H3C···Na? H (I), H3C···Na? OH(II), H3C···Na? F(III), H3C···Na‐CCH(IV), H3C···Na? CN (V) and H3C···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···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 π electrons are stronger than that of group 1 (I–III) without π 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
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Russian Chemical Bulletin - Kinetic isotope effects (KIE) have been measured for oxidation reactions of ethylene by p-benzoquinone in Pd2+—MeCN—H2O—HClO4 system. Under the... 相似文献