高能化合物化學熱力學之理論研究
| Autor: | Chuan-Wen Liu, 劉權文 |
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| Rok vydání: | 2004 |
| Druh dokumentu: | 學位論文 ; thesis |
| Popis: | 92 Density Functional Theory with B3LYP/6-311++G(3df, 2pd)//B3LYP/6-31G(d, p) and polyparametric modification equation were selected to study the enthalpy of atomization, ΔHa, and the Gibbs energy of atomization, ΔGa of molecules. The polyparametric modification equation was build on least square calibration of relative error between DFT calculated energies of atomization and related observed experimental values. Both enthalpy of formation, ΔfH, and Gibbs energy of formation, ΔfG, were predicted under 25℃. We successfully calibrated the calculated values with the experimental observed data for 17 molecules of alkanes, 103 molecules of hydrocarbons, 25 molecules of amines, and 50 molecules of alcohols, ethers and ketons. Finally, we used 18 molecules of conventional energetic nitro compounds as the standard for the least square method. With these calibrated parameters we successfully estimated molecular ΔfH and ΔfG of new energetic nitro compounds. |
| Databáze: | Networked Digital Library of Theses & Dissertations |
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