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首页> 外文期刊>RSC Advances >An insight into Csp–H?π hydrogen bonds and stability of complexes formed by acetylene and its substituted derivatives with benzene and borazine
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An insight into Csp–H?π hydrogen bonds and stability of complexes formed by acetylene and its substituted derivatives with benzene and borazine

机译：对CSP-Hα氢键和乙炔和其取代衍生物与苯和硼杉形成的复合物的稳定性

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摘要

Theoretical calculations at the MP2/aug-cc-pVDZ level are used to investigate the C _(sp) –H?π interactions of C _(2) HX (X = H, F, Cl, Br, CH _(3) , NH _(2) ) with C _(6) H _(6) and B _(3) N _(3) H _(6) molecules. Twelve stable complexes with similar structures are observed, in which the (C _(2) HX, C _(6) H _(6) ) complex is always found to be more stable than the corresponding (C _(2) HX, B _(3) N _(3) H _(6) ) complex. The C _(2) HBr?C _(6) H _(6) complex is the most stable, whereas the weakest one is C _(2) HNH _(2) ?B _(3) N _(3) H _(6) . When replacing one H atom in C _(2) H _(2) by different X groups, the stability of the complexes increases in the order of NH _(2) < CH _(3) < H ≈ F < Cl < Br and is directly proportional to the polarization of the C _(sp) –H bond in isolated monomers and π electron density of aromatic rings. The C _(sp) –H?π hydrogen bonds in all the complexes belong to the red-shifting hydrogen bond, and the magnitude of the C _(sp) –H stretching frequency red shift increases when one H atom of C _(2) H _(2) is replaced by different X groups, except for the (C _(2) HCH _(3) , C _(6) H _(6) ) complex. Remarkably, the SAPT analysis indicates that the contribution of dispersion energy towards the total stabilization energy is more important than the electrostatic interaction and other energy components. Substitution of one H atom in C _(2) H _(2) by an electron-donor or withdrawing X group negligibly affects the role of the electrostatic and dispersion components in stabilizing (C _(2) HX, C _(6) H _(6) ) and (C _(2) HX, B _(3) N _(3) H _(6) ) compared to (C _(2) H _(2) , C _(6) H _(6) ) and (C _(2) H _(2) , B _(3) N _(3) H _(6) ) pairs, respectively.
机译：MP2 / AUG-CC-PVDZ水平的理论计算用于研究C _（2）HX的C _（SP）-Hα相互作用（X = H，F，CL，BR，CH _（3） ，NH _（2））用C _（6）H _（6）和B _（3）N _（3）H _（6）分子。观察到具有类似结构的12个稳定复合物，其中（C _（2）HX，C _（6）H _（6））复合物总是比相应的（C _（2）HX更稳定， b _（3）n _（3）h _（6））复杂。 C _（2）HBr？C _（6）H _（6）复合物是最稳定的，而最弱的一个是C _（2）HNH _（2）？B _（3）n _（3） h _（6）。当通过不同的X组替换C _（2）H _（2）中的一个H原子时，复合物的稳定性按NH _（2）

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