Classifying Structural Characteristics to Enhance Computation of Enthalpy of Formation of Halohydrocarbons |
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Authors: | Min Hsien Liu |
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Affiliation: | Department of Applied Chemistry, Chung Cheng Institute of Technology, National Defense University, Ta‐Hsi, Taoyuan 33509, Taiwan, R.O.C. |
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Abstract: | 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. |
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Keywords: | Halohydrocarbons Enthalpy of formation Least squares calibration Structural characteristics |
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