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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Saturated Hydrocarbon-Benzene Complexes:Theoretical Study of Cooperative CH/pi Interactions
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Saturated Hydrocarbon-Benzene Complexes:Theoretical Study of Cooperative CH/pi Interactions

机译：饱和烃-苯配合物：CH / pi相互作用的理论研究

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摘要

High-level ab initio calculations at the CCSD(T)/aug-cc-pVTZ//MP2/aug(d,p)-6-311 G(d,p)level were employed to investigate the cooperative CH/pi effects between the pi face of benzene and several modeled saturated hydrocarbons,propane,isobutane,cyclopropane,cyclobutane,cyclopentane,cyclohexane,cyclopentane,cyclooctane,and bicyclo[2.2.2]octane.In all cases,multiple C-H groups(2-4)are found to interact with the pi face of benzene,with one C-H group pointing close to the center of the benzene ring.The geometries of these complexes are governed predominantly by electrostatic interaction between the interacting systems.The calculated interaction energies(10-14 kJ mol~(-1))are 2-3 times larger than that of the prototypical methane-benzene complex.The trends of geometries,interaction energies,binding properties,as well as electron-density topological properties were analyzed.The calculated interaction energies correlate well with the polarizabilities of the hydrocarbons.AIM analysis confirms the hydrogen-bonded nature of the CH/pi interactions.Significant changes in proton chemical shift and stretching frequency(blue shift)are predicted for the ring C-H bond in these complexes.
机译：使用CCSD（T）/ aug-cc-pVTZ // MP2 / aug（d，p）-6-311 G（d，p）级别的高级从头算算来研究CH / pi之间的协同效应苯的pi面和几种模拟的饱和烃，丙烷，异丁烷，环丙烷，环丁烷，环戊烷，环己烷，环戊烷，环辛烷和双环[2.2.2]辛烷。在所有情况下，均发现多个CH基团（2-4）与苯的pi面相互作用，一个CH基团指向苯环的中心。这些配合物的几何形状主要由相互作用体系之间的静电相互作用决定，计算出的相互作用能（10-14 kJ mol〜 （-1））是典型的甲烷-苯配合物的2-3倍。分析了几何形状，相互作用能，键合性质以及电子密度拓扑性质的趋势。计算出的相互作用能与AIM分析证实了碳的极化率CH / pi相互作用的氢键性质。预测这些配合物中环C-H键的质子化学位移和拉伸频率（蓝移）将发生显着变化。

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