مورد إلكتروني
Quantitative Structure-Property Relationships for Melting Points and Densities of Ionic Liquids
| العنوان: | Quantitative Structure-Property Relationships for Melting Points and Densities of Ionic Liquids |
|---|---|
| المصدر: | DTIC AND NTIS |
| بيانات النشر: | 2004-07 |
| تفاصيل مُضافة: | ANTEON CORP DAYTON OH Trohalaki, Steven Pachter, Ruth Drake, Greg W. Hawkins, Tommy |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | Although innumerable different ionic liquids are possible, even basic physical-property data, such as the density and melting point, exist only for relatively few. Derivation of melting point QSPRs (Quantitative Structure-Property Relationships) for energetic ionic liquids would therefore greatly aid in the molecular design of new compounds. A new class of ionic liquids, based on 1-substituted-4-amino-1,2,4-triazolium bromide and nitrate salts, were recently synthesized and their melting points and densities measured. We optimized the molecular geometries of the cations of the ionic liquids using ab initio quantum chemical methods. Melting-point QSPRs were then derived from molecular orbital, thermodynamic, and electrostatic descriptors. Good correlations with the experimental data were found. The correlation coefficients for three-parameter melting-point QSPRs and for one-parameter density QSPRs exceed 0.9. Although some of the descriptors that appear in our QSPRs were designed to describe chemical reactions, we infer that they serve in this study to quantify interactions between the cation and anion. Prepared in collaboration with the Air Force Research Laboratory (AFRL). |
| مصطلحات الفهرس: | Atomic and Molecular Physics and Spectroscopy, Inorganic Chemistry, Statistics and Probability, Thermodynamics, DENSITY, PHYSICAL PROPERTIES, MOLECULAR STRUCTURE, SALTS, CORRELATION TECHNIQUES, MELTING POINT, CATIONS, EXPERIMENTAL DATA, QUANTUM CHEMISTRY, LIQUIDS, COEFFICIENTS, CHEMICAL REACTIONS, ORGANIC SOLVENTS, VAPOR PRESSURE, ENERGETIC PROPERTIES, THERMODYNAMIC PROPERTIES, MOLECULAR PROPERTIES, ANIONS, ELECTROSTATICS, CHEMICAL COMPOUNDS, ION ION INTERACTIONS, NITRATES, MOLECULAR ORBITALS, MOLECULAR IONS., QSPR(QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS), IONIC LIQUIDS, Text |
| URL: | |
| الإتاحة: | Open access content. Open access content Availability: This document is not available from DTIC in microfiche. |
| ملاحظة: | text/html English |
| أرقام أخرى: | DTICE ADA430749 834280492 |
| المصدر المساهم: | From OAIster®, provided by the OCLC Cooperative. |
| رقم الأكسشن: | edsoai.ocn834280492 |
| قاعدة البيانات: | OAIster |
| الوصف غير متاح. |