Metal hydrides as sodium bond acceptors: hydride-sodium bond in the XH ··· NaH (X = HBe, LiBe, NaBe, HMg, LiMg, and NaMg) complexes

摘要

New kinds of sodium bonding complexes XH ··· NaH (X = HBe, LiBe, NaBe, HMg, LiMg, and NaMg) have been predicted and characterized in the present paper. For each XH ··· NaH complex, the hydride-sodium bond is formed between the negatively charged H atom of XH and the positively charged Na atom of NaH. Due to the formation of the complexes, both the X-H and the Na-H bonds are elongated, and the Na-H stretching vibrational frequency is redshifted. The interaction energies in the XH ··· NaH complexes at the MP2/6-311++G(3df, 3pd) level increased in the order: HBeH ··· NaH (−4.50 kcal/mol)  HMgH ··· NaH (−8.69 kcal/mol)  LiBeH ··· NaH (−11.07 kcal/mol)  NaBeH ··· NaH (−11.38 kcal/mol)  LiMgH ··· NaH (−14.90 kcal/mol)  NaMgH ··· NaH (−15.35 kcal/mol). It is found that, the more metallicity of the X part in the XH molecule, the stronger sodium bond interaction between XH and NaH. By comparisons with some related systems, it is concluded that the strength of hydridic H bond is increased in the order: dihydrogen bond  hydride-sodium bond  lithium-Hydride lithium bond.View full textDownload full textRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2012.695807