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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Probing Binding of Ethylated Pillar[5]arene with Pentene and Chlorobutane Positional Isomers
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Probing Binding of Ethylated Pillar[5]arene with Pentene and Chlorobutane Positional Isomers

机译：丙烯化柱[5]芳烃与戊烯和氯丁烷位置异构体的探测结合

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摘要

Host guest binding from alkyl-modified pillararene macrocycles has been of significant interest in a variety of applications in the domains of supramolecular chemistry. In this work, we analyze the selectivity in binding of the ethylated pillar[5]arene (EtPS) macrocycle with 1-pentene, cis and trans 2-pentene, and the 1- and 2-chlorobutane isomer guests employing the omega B97x-based density functional theory. EtP5 reveals stronger binding with 1-pentene the accompanying change of energy upon the complexation being 85.5 kJ mol(-1) compared to 71.3 and 75.8 kJ mol(-1) for the cis and trans-2-pentene isomers, respectively. The complexation of EtP5 with pentene isomers is governed by the interplay of CH center dot center dot center dot pi, H-H, and O center dot center dot center dot H noncovalent interactions. The inferences on the guest binding rationalized through the quantum theory of atoms in molecules are in consonance with data on relative uptake of pentene isomers observed from the gas chromatography experiments reported earlier. A stronger binding of EtP5 with 1-pentene is borne out from a large C-H center dot center dot center dot pi and H-H interactions. The chlorobutane isomers are held together within the EtP5 cavity via C-H center dot center dot center dot pi as well as Cl center dot center dot center dot H interactions those prevail over the O-H center dot center dot center dot O hydrogen bonding in such complexes. The host-guest binding emerges with the signature in "frequency shifts" of the characteristic alkyl vibrations of the host and corroborated with the natural bond orbital analyses.
机译：主持人客人从烷基改性pillararene大环化合物结合已经显著利益的各种超分子化学领域的应用。在这项工作中，我们分析了乙基化柱[5]芳烃（ETPS）大环化合物与1-戊烯，顺式和反式2-戊烯的结合选择性，和1-和2-氯丁烷异构体采用ω-基于B97x客人密度泛函理论。 EtP5揭示了较强的结合与1-戊烯的能量在所述络合相比71.3 75.8千焦耳摩尔（-1）分别是顺式和反式-2-戊烯异构体，为85.5千焦耳摩尔（-1）伴随的变化。 EtP5与戊烯异构体的络合由CH中心点中心的点中心的点P1，H-H和O中心点中心的点中心的点ħ非共价相互作用的相互作用支配。在来宾推论结合通过在分子中的原子的量子理论合理化是与从气相色谱法实验之前的报道观察戊烯异构体的相对摄取数据相一致。更强的与1-戊烯EtP5的结合从一个大的C-H中心点中心的点中心的点pi和H-H的交互证明。的氯丁烷异构体通过C-H中心点中心的点中心的点PI的EtP5空腔以及氯中心点中心的点中心的点ħ相互作用那些战胜O - H中心点中心的点中心的点O氢键在这种复合物结合内保持在一起。主 - 客体结合出现在宿主的特性烷基振动的“频率偏移”的签名，并与自然键轨道分析证实。

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