- 作者: 劉敏憲
- 作者服務機構: Department of Applied Chemistry, Chung Cheng Institute of Technology, National Defense University, Ta-His, Taoyuan 33509, Taiwan, R.O.C.
- 中文摘要: Density functional theory (DFT) calculations are made and least squares calibration performed for various halohydrocabons, which were 27 straight-chain alkyl halides, 20 branch-chain alkyl halides and 19 aromatic halides, to determine their enthalpies of formation (ΔHf). The mean absolute error (M. |A.E.|) in ΔHf across 66 molecular computations was only 7.8 kJ/mol (1.9 kcal/mol). Grouping the molecules by their structural characteristics improved M. |A.E.| of ΔHf by 0.2-2.2 kJ/mol over that obtained using corresponding modified data for the same 66 unclassified molecules.
- 英文摘要: --
- 中文關鍵字: Halohydrocarbons; Enthalpy of formation; Least squares calibration; Structural characteristics
- 英文關鍵字: --