Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center, P.K. 1072, 20080 Donostia, Euskadi Spain.
J Phys Chem A. 2010 Jul 8;114(26):7223-9. doi: 10.1021/jp103047p.
MP2/6-311++G(d,p) calculations on complexes of C(4)H(4), C(5)H(5)(-), and C(6)H(6), acting as Lewis bases, and C(2)H(2) and HF species, being Lewis acids, were carried out. Additionally the calculations were performed on C(3)H(3)(+)...C(2)H(2) and C(3)H(3)(+)...HF complexes. For the latter complexes, HF and C(2)H(2) molecules are Lewis bases while C(3)H(3)(+) ion is the Lewis acid. All systems were optimized, and no imaginary frequencies were found, showing that the complexes analyzed are energetic minima. The quantum theory of "atoms in molecules" (QTAIM) was also applied to analyze occurring interactions. The X-H...pi hydrogen bonds were found for complexes, except of those where C(3)H(3)(+) ion acts as the Lewis acid. QTAIM shows that for all systems analyzed the bond paths correspond to preferable interactions.
采用 MP2/6-311++G(d,p)方法对作为路易斯碱的 C(4)H(4)、C(5)H(5)(-) 和 C(6)H(6)，以及作为路易斯酸的 C(2)H(2)和 HF 物种的复合物进行了计算。此外，还对 C(3)H(3)(+)...C(2)H(2)和 C(3)H(3)(+)...HF 复合物进行了计算。在后一种复合物中，HF 和 C(2)H(2)分子是路易斯碱，而 C(3)H(3)(+)离子是路易斯酸。所有体系都进行了优化，没有发现虚频，表明所分析的配合物是能量最低点。还应用了“分子中的原子”量子理论 (QTAIM) 来分析发生的相互作用。除了 C(3)H(3)(+)离子作为路易斯酸的复合物外，还发现了 X-H...pi 氢键。QTAIM 表明，对于所有分析的体系，键路径对应于优选的相互作用。
