Carbenes and silylenes as hydrogen bond acceptors
Carbenes and silylenes as hydrogen bond acceptors
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DOI：
10.1021/jp9623857
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发表时间：
1996-12-12
影响因子：
--
通讯作者：
Elguero, J
中科院分区：
文献类型：
--
作者：
Alkorta, I;Elguero, J
对卡宾和硅烯作为氢键受体的能力进行了理论研究。分析了单重态H_2C：，H_2Si：和F_2C：作为电子给体，HF，HCN，H_2O，NH_3和CH ~（3+）作为电子受体所形成的配合物。在HF、MP2和MP4理论水平上使用6- 31 G ** 和6-311++G** 进行了计算。拓扑结构的HE复合物的电子密度的特点是使用AIM方法。结果表明，卡宾是很好的电子给体，表现为大的相互作用能和HE临界键上的电子密度。
A theoretical study of the capability of carbenes and silylenes as hydrogen bond (HE) accepters has been carried out. The complexes formed by singlet H2C:, H2Si:, and F2C:, as electron donors, and HF, HCN, H2O, NH3, and CH3+, as electron accepters, have been analyzed. The calculations have been carried out using the 6-31G** and 6-311++G** at the HF, MP2, and MP4 levels of theory. The topology of the electron density of the HE complexes has been characterized using the AIM methodology. The results show that carbenes are good electron donors as indicated by the large interaction energies and electron densities on the HE critical bonds.