Novel ionic liquid systems based on three-nitro phenoxide: Spectroscopic and electronic characterization using theoretical and experimental study

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Main Group Chemistry Pub Date : 2024-05-14 DOI:10.3233/mgc-240005

S. Esfahani, Jafar Akbari, S. Soleimani‐Amiri

引用次数: 0

Abstract

After extensive computations, novel trinitro compounds, triethyl ammonium 2,4,6-trinitro phenoxide (TEA-TNP) and tetramethyl guanidinium 2,4,6-trinitro phenoxide (TMG-TNP), are designed, synthesized, and identified. The Geometrical parameters, electronic properties, and spectroscopic analysis have been investigated by comparison of theoretical and experimental methods. Spectrum features that include IR and Raman have been calculated, and 1H and 13C NMR spectra are compared to experimental data. Electronic analysis has been investigated through NLO, FMO, UV-Vis, NBO, and MEP calculations. B3LYP/6-311++G(d,p) is highly successful and dependable for predicting ionic liquid stability, electrical characteristics, and spectroscopy. Both TEA-TNP and TMG-TNP are introduced as suitable candidates for NLO material. TMG-TNP with greater nucleophilicity (N) is a noncorrosive lubricant additive that reduces friction and wear for tribological performance.

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基于三硝基氧化苯的新型离子液体体系：利用理论和实验研究确定光谱和电子特性

经过大量计算，设计、合成并鉴定了新型三硝基化合物--2,4,6-三硝基苯氧化物三乙基铵（TEA-TNP）和 2,4,6-三硝基苯氧化物四甲基胍（TMG-TNP）。通过比较理论和实验方法，研究了这些化合物的几何参数、电子特性和光谱分析。计算了包括红外光谱和拉曼光谱在内的光谱特征，并将 1H 和 13C NMR 光谱与实验数据进行了比较。通过 NLO、FMO、UV-Vis、NBO 和 MEP 计算研究了电子分析。B3LYP/6-311++G(d,p) 在预测离子液体稳定性、电特性和光谱方面非常成功和可靠。TEA-TNP 和 TMG-TNP 都是 NLO 材料的合适候选材料。TMG-TNP 具有更强的亲核性 (N)，是一种非腐蚀性润滑油添加剂，可减少摩擦和磨损，提高摩擦学性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Main Group Chemistry 化学-化学综合

CiteScore

2.00

自引率

26.70%

发文量

审稿时长

>12 weeks

期刊介绍： Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.