%0 Journal Article
%T H<sub>3</sub>XF (X = Ge, Si)与芳香环化合物间硅键作用的理论研究<br>Theoretical Study of Tetrel-Bonding Interactions between H<sub>3</sub>XF (X = Ge, Si) and Aromatic Ring Compounds
%A 颜锐朋
%A 朱冉靖
%A 苏奕帆
%A 李俊玲
%A 陈益山
%J Journal of Advances in Physical Chemistry
%P 47-58
%@ 2168-6130
%D 2019
%I Hans Publishing
%R 10.12677/JAPC.2019.82006
%X <p align=\"justify\">
	通过量子化学计算方法MP2对H<sub>3</sub>XF (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。H<sub>3</sub>XF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 &gt; 噻吩 &gt; 苯 &gt; 呋喃 &gt; 吡啶。H<sub>3</sub>XF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 &gt; 噻吩 &gt; 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。<br />
The tetrel-bonding complexes formed between H<sub>3</sub>XF (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 &gt; thiophene &gt; benzene &gt; furan &gt; pyridine. Only three aromatic ring compounds can form mode II complexes with H<sub>3</sub>XF, and the order of stability is pyridine &gt; thiophene &gt; 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.
</p>
%K 硅键，σ-Hole，MP2，静电势，相互作用能<br>Tetrel Bonding
%K σ-Hole
%K MP2
%K Electrostatic Potential
%K Interaction Energy
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=30272