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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen Bonding, H-1 NMR, and Molecular Electron Density Topographical Characteristics of Ionic Liquids Based on Amino Acid Cations and Their Ester Derivatives
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Hydrogen Bonding, H-1 NMR, and Molecular Electron Density Topographical Characteristics of Ionic Liquids Based on Amino Acid Cations and Their Ester Derivatives

机译：基于氨基酸阳离子及其酯衍生物的离子液体的氢键，H-1 NMR和分子电子密度形貌特征

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摘要

Amino acid ionic liquids (AAILs) have attracted significant attention in the recent literature owing to their ubiquitous applications in diversifying areas of modern chemistry, materials science, and biosciences. The present work focuses on unraveling the molecular interactions underlying AAILs. Electronic structures of ion pairs consisting of amino acid cations ([AA-], AA = Gly, Ala, Val, Leu, Ile, Pro, Ser, Thr) and their ester substituted derivatives [AA_E] interacting with nitrate anion [NO3-] have been obtained from the dispersion corrected MO6-2x density functional theory. The formation of ion pair is accompanied by the transfer of proton from quaternary nitrogen to anion facilitated via hydrogen bonding. The [Ile], [Pro], [Ser], and [Thr] and their esters reveal relatively strong inter- as well as intramolecular hydrogen-bonding interactions. Consequently, the hierarchy in binding energies of [AA] [NO3] ion pairs and their ester analogues turns out to be [Gly] > [Ala] > [Ser] [Val] [Ile] > [Leu] similar to [Thr] > [Pro]. The work underlines how the interplay of intra- as well as intermolecular hydrogen-bonding interactions in [AA]- and [AAE]-based ILs manifest in their infrared and NMR spectra. Substitution of OCH3 functional group in [AA] [NO3] ILs lowers the melting point attributed to weaker hydrogen-bonding interactions, making them suitable for room temperature applications. As opposed to gas phase structures, the presence of solvent (DMSO) does not bring about any proton transfer in the ion pairs or their ester analogues. Calculated 11-1 NMR chemical shifts of the solvated structures agree well with those from experiment. Correlations of decomposition temperatures in [AA]- and [AAE]-based ILs with binding energies and electron densities at the bond critical point(s) in molecular electron density topography, have been established.
机译：氨基酸离子液体（AAIL）由于在现代化学，材料科学和生物科学领域的广泛应用而在最近的文献中引起了广泛的关注。目前的工作重点是揭示AAILs的分子相互作用。由氨基酸阳离子（[AA-]，AA = Gly，Ala，Val，Leu，Ile，Pro，Ser，Thr）及其酯取代的衍生物[AA_E]与硝酸根阴离子[NO3-]相互作用组成的离子对的电子结构从色散校正的MO6-2x密度泛函理论已经获得。离子对的形成伴随有质子从季氮到氢键的转移，从季氮转移到阴离子。 [Ile]，[Pro]，[Ser]和[Thr]及其酯显示出较强的分子间和分子内氢键相互作用。因此，与[Thr]相似，[AA] [NO3]离子对及其酯类似物的结合能的层次为[Gly]> [Ala]> [Ser] [Val] [Ile]> [Leu]。 > [专业]。这项工作强调了基于[AA]和[AAE]的IL中分子内和分子间氢键相互作用的相互作用如何在红外光谱和NMR光谱中体现出来。 [AA] [NO3] ILs中OCH3官能团的取代降低了归因于较弱的氢键相互作用的熔点，使其适合于室温应用。与气相结构相反，溶剂（DMSO）的存在不会在离子对或其酯类似物中引起质子转移。溶剂化结构的计算的11-1 NMR化学位移与实验结果吻合良好。已经建立了基于[AA]和[AAE]的IL的分解温度与分子电子密度拓扑图中键临界点处的结合能和电子密度的相关性。

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