Fatty acid and alcohol based low melting mixtures: The role of intermolecular interactions by DFT and infrared spectroscopy

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2024-11-24 DOI:10.1016/j.molliq.2024.126590

Giulia Adriana Bracchini , Simone Di Muzio , Francesco Trequattrini , Oriele Palumbo , Annalisa Paolone , Fabio Ramondo

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Abstract

DFT calculations and infrared spectroscopy are exploited in the present work to study two low melting mixtures obtained by mixing tetrabultylammonium trifluoromethanesulfonate (TBATFO) with two fatty compounds, 1-octanol (C8OH) and octanoic acid (C7COOH). This choice allows the investigation of the role of the TFO anion, that has an asymmetric structure with two potential Hydrogen Bond Acceptor (HBA) groups, sulfonate (SO₃⁻) and trifluoromethyl (CF₃⁻) groups, when mixed with two organic compounds having an alkyl chain of similar length but with Hydrogen Bond Donor (HBD) groups of different force, hydroxyl and carboxylic groups. The obtained results and topological properties indicate that generally the acid promotes a more efficient hydrogen bond with the TFFO anion in comparison with the octanol. Moreover, the long and amphiphilic alkyl chains of fatty alcohols and acids allow to shed light on the role of the van der Waals interactions between alkyl tails, which are found to be fundamental, together with the hydrogen bonding between the components, in determining the properties of this kind of systems.

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脂肪酸和醇类低熔点混合物：通过 DFT 和红外光谱分析分子间相互作用的作用

本研究利用 DFT 计算和红外光谱法研究了两种低熔点混合物，它们是通过将三氟甲磺酸四丁基铵（TBATFO）与两种脂肪化合物（1-辛醇（C8OH）和辛酸（C7COOH））混合而得到的。TBATFO 阴离子具有不对称结构，有两个潜在的氢键受体（HBA）基团，即磺酸基（SO3-）和三氟甲基（CF3-）基团，当与两种具有相似长度烷基链但具有不同作用力的氢键给体（HBD）基团（羟基和羧基）的有机化合物混合时，TBATFO 阴离子的作用就能得到研究。所得结果和拓扑特性表明，与辛醇相比，酸通常能更有效地与 TFFO 阴离子形成氢键。此外，脂肪醇和酸的两亲烷基链很长，因此可以揭示烷基尾部之间范德华相互作用的作用。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.