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H3XF (X = Ge, Si)与芳香环化合物间硅键作用的理论研究
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Abstract:
通过量子化学计算方法MP2对H3XF (X = Ge, Si)和五种芳香环化合物(苯、吡啶、吡咯、呋喃、噻吩)形成的硅键复合物进行了研究。复合物的结合模式可分为两类，模式I复合物中X主要与芳香环碳原子发生硅键相互作用，模式II则主要与芳香环杂原子发生硅键相互作用。H3XF与所有芳香环化合物都能形成模式I复合物，稳定性顺序为：吡咯 > 噻吩 > 苯 > 呋喃 > 吡啶。H3XF则只能与三种芳香环化合物形成模式II复合物，稳定性顺序为：吡啶 > 噻吩 > 呋喃。分析表明模式I复合物均为π型硅键，而模式II复合物则各不同：吡啶模式II复合物为n型硅键，呋喃模式II复合物为n/π型硅键，噻吩模式II复合物为π型硅键。
The tetrel-bonding complexes formed between H3XF (X = Ge, Si) and the selected aromatic ring compounds (benzene, pyridine, pyrrole, furan and thiophene) have been investigated by MP2 quantum chemical method. There exist two binding modes for these complexes. The X atoms mainly interact with the carbon atoms of aromatic ring compounds for mode I complexes, while the X atoms mainly interact with the hetero atoms for binding mode II complexes. All the aromatic ring compounds can form mode I complexes with H3XF, and the order of stability is pyrrole > thiophene > benzene > furan > pyridine. Only three aromatic ring compounds can form mode II complexes with H3XF, and the order of stability is pyridine > thiophene > furan. All the five mode I complexes are π-type tetrel-bonding complexes, but the mode II complexes are different from each other: the mode II complex of pyridine is n-type complex; the mode II complex of furan is n/π-type complex; and the mode II complex of thiophene is π-type complex.
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