呋喃与(HF)n(n=1-3)分子间氢键相互作用研究

Study on the Molecular Hydrogen Bonding Interaction Between C_4H_4O and (HF)_n(n = 1-3)

采用MP2/6-311++G(d,P)方法对单体HF、呋喃(C_4H_4O),以及它们形成的复合物C_4H_4O与(HF)_n(n=1-3)的结构和相互能量等进行了研究。结果显示复合物C_4H_4O与(HF)_n(n=1-3)中随着HF分子的增多,复合物结合能增大,但C_4H_4O与HF形成的单个氢键键能减小,且当n=3时C_4H_4O已不能同时与3个HF形成三个分子间氢键。自然轨道(NBO)显示,C_4H_4O与(HF)_n(n=1-2)中随着n值的增大,C_4H_4O中的O原子与FH形成的单个氢键相互作用显著减小。C_4H_4O与(HF)_n(n=1-2)中形成的氢键具有一定的方向性和饱和性。

The hydrogen bond energy, geometrical structure and NBO of complexes were studied using MP2/6 - 311 ＋ ＋ G （ d, P） method. The result showed that the energy of the complexes increased with the increasing HF molecules. But the single hydrogen bond energy in the complexes reduced with the increasing HF molecules. The NBO analysis of the complex showed the same result as the hydrogen energy. This study revealed that the hydrogen bonds had orientation and saturation in the C4 H4 O/ （ HF）. eomolexes.