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首页> 外文期刊>Journal of Thermal Analysis and Calorimetry >Thermodynamic properties of inclusion complexes of α-cyclodextrin + aliphatic nitriles (H(CH2)nCN: n = 1–8) in aqueous solution
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Thermodynamic properties of inclusion complexes of α-cyclodextrin + aliphatic nitriles (H(CH2)nCN: n = 1–8) in aqueous solution

机译：α-环糊精与脂肪族腈（H（CH 2 ） n CN：n = 1–8）包合物的热力学性质

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摘要

In order to investigate the contribution of the hydrophilic parts of guest molecules of aliphatic complexes to the inclusion reaction, the thermodynamic properties of inclusion complexes of cyclodextrin (α-CD) with aliphatic nitriles [H(CH2) n CN: n = 1–8] into the α-CD cavity in dilute aqueous solutions were measured by a micro-calorimeter at 298.15 K. The thermodynamic properties of inclusion for the octane nitrile system were different from those of others. The inclusion process of aliphatic nitriles to α-CD has two kinds of major driving force of enthalpy and entropy driven inclusion. The interaction energies of inclusion complexes of α-CD and aliphatic nitriles were determined by DFT calculation (B3LYP/6-31++G (d,p)) in water and compared with the experimental results. DFT calculations were performed on the inclusion complexes of α-CD with seven nitriles of each conformer. Both the gas phase interaction and solvent effect were taken into consideration. Also non-polar interactions between aliphatic nitriles + α-CD in aqueous solution were calculated and herein the inclusion energy is discussed.
机译：为了研究脂族配合物客体分子的亲水部分对包合反应的贡献，环糊精（α-CD）与脂族腈[H（CH 2 ）的包合配合物的热力学性质 n CN：n = 1–8]通过微量热计在298.15 K下测量在稀水溶液中的α-CD腔中。辛烷腈体系的夹杂物的热力学性质不同于其他的。脂肪族腈与α-CD的包合过程主要有焓和熵两种主要驱动力。通过水中的DFT计算（B3LYP / 6-31 ++ G（d，p））确定了α-CD与脂肪族腈包合物的相互作用能，并与实验结果进行了比较。对α-CD与每个构象异构体的七个腈的包合物进行了DFT计算。同时考虑了气相相互作用和溶剂作用。还计算了水溶液中脂族腈+α-CD之间的非极性相互作用，并在此讨论了包含能。

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