Insights into Melting Behavior of Propyl-Bridged Di(cyanate ester) Monomers through Crystal Packing, Thermal Characterization, and Computational Analysis
| Autor: | Matthew C. Davis, Neil D. Redeker, Jerry A. Boatz, Benjamin G. Harvey, Andrew P. Chafin, Thomas J. Groshens, Kamran B. Ghiassi, Andrew J. Guenthner |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
010405 organic chemistry Enthalpy Intermolecular force Thermodynamics General Chemistry Crystal structure 010402 general chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Differential scanning calorimetry Monomer chemistry Cyanate ester Melting point General Materials Science Thermal analysis |
| Zdroj: | Crystal Growth & Design. 18:1030-1040 |
| ISSN: | 1528-7505 1528-7483 |
| DOI: | 10.1021/acs.cgd.7b01496 |
| Popis: | Four isomeric propyl-bridged di(cyanate ester) monomers having an unexpectedly wide range of melting points were analyzed using X-ray crystallography, thermal analysis, and both empirical and semiempirical modeling, in order to examine the structure–property relationships that determine the melting characteristics. The four monomers’ crystal structures were determined, and intermolecular contacts and packing were examined. Enthalpies and entropies of melting were determined experimentally via differential scanning calorimetry and compared against two empirical models. Computational insights were provided by examining the monomers’ energetic rotational barriers. Significant effects that could not be accounted for within the framework of either the empirical or semiempirical models altered the entropy of melting over a range spanning about 40% of the average value, while the enthalpy of melting varied over a range equivalent to 50% of the average value. These large variations, even within an isomeric series... |
| Databáze: | OpenAIRE |
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