| 高博,胡小玲,赵玉真,刘姣,田甜.化学通报,2019,82(6):527-533. |
| 1-烷基-4-氨基-1,2,4-三唑硝酸盐含能离子液体的蒸气压及其摩尔汽化焓的理论研究 |
| Theoretical Study on Vapor Pressure and Molar Enthalpy of Vaporization of 1-Alkyl-4-Amino- 1, 2, 4-Triazolium Nitrate Energetic Ionic Liquids |
| 投稿时间：2018-12-06 修订日期：2019-02-14 |
| DOI： |
| 中文关键词: 含能离子液体 密度泛函理论 饱和蒸气压 摩尔汽化焓 |
| 英文关键词:Energetic ionic liquids, Density functional theory, Saturated vapor pressure, Molar enthalpy of vaporization |
| 基金项目:陕西省教育厅专项科研计划（编号：18JK1205）, 国家自然科学基金(51433008)资助项目 |
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| 中文摘要: |
| 合成了1-烷基-4-氨基-1,2,4-三唑硝酸盐含能离子液体([RATZ]NO3),并通过核磁和红外进行了结构表征；采用Gaussian09/B3LYP/6-311+G(d,p)密度泛函理论,计算了[RATZ]NO3的离子间相互作用能及摩尔体积；在298 K-323 K温度范围内,测定了不同配比[RATZ]NO3-EtOH混合溶液的饱和蒸气压,其中乙醇摩尔分数分别为0.984、0.996、0.999以及1.000。系统研究了[RATZ]NO3-EtOH混合溶液的饱和蒸气压、[RATZ]NO3的蒸气压及摩尔汽化焓与温度、离子间相互作用能以及结构之间的关系。结果表明：[RATZ]NO3-EtOH混合溶液的饱和蒸气压随着温度的升高、离子间作用能的减小以及阳离子体积的增大而增大,其沸点比纯溶剂高,且在298 K-323 K温度范围内[RATZ]NO3的平衡蒸气压均低于250 mPa,因此说明含能离子液体具有不挥发性,蒸气压极低,并通过理论计算得到的离子间相互作用能及体积,解释了[RATZ]NO3的摩尔汽化焓随烷基链增长而降低的原因。 |
| 英文摘要: |
| 1-alkyl-4-amino-1,2,4-triazolium EILs with anions based on nitrate (NO3-) are synthesized. The structure are characterized by 1H NMR and FT-IR. Their interaction energies of ion pairs and standard molar volume are calculated by DFT/B3LYP/6-311+G(d,p) and further researched. The saturated vapor pressure of different molar ratio (xA,EtOH=0.984, 0.996, 0.999 and 1.000) of the [RATZ]NO3-EtOH mixed solution are measured between 303-353 K. The relationship between the saturated vapor pressure of [RATZ]NO3-EtOH, vapor pressure and molar enthalpy of vaporization of [RATZ]NO3 and temperature (303 to 353) K, molecular structure, and the interaction energies of ion pairs are discussed systematically. The results show that saturated vapor pressure of [RATZ]NO3-EtOH increased as temperature went up and increased with the increase of the cation size and the decrease of interaction energies of ion pairs; The results also indicate that the boiling points of the [RATZ]NO3-EtOH mixed solution are higher than the pure solvent (EtOH), and the vapor pressure of vaporization of [RATZ]NO3are lower than 250 mPa at 303-353 K. It shows that the ionic character leads to the negligible vapor pressure. Finally, the reason of the molar enthalpy of vaporization of [RATZ]NO3 decreased with the elongation of the alkyl chain length on cation is explained by the cation size and interaction energies of ion pairs through calculation. |
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