- 作者: 陳培中
- 作者服務機構: Department of Chemical Engineering, Hsiuping Institute of Technology 11, Gungye Rd., Dali City, Taichung, 412, Taiwan, R.O.C.
- 中文摘要: In order to select suitable isodesmic reactions, heats of formation at 298 K of seven aromatic nitro compounds were calculated by various density functional theories, together with different basis sets. The calculated heats of formation for nitrobenzene, 1,2-dinitrobenzene, 1,3-dinitrobenzene, 1,4-dinitrobenzene, 1,3,5-trinitrobenzene, 1,2,3-trinitrobenzene, and 1,2,4-trinitrobenzene by various DFT methods were averaged to be 14.84, 23.23, 12.84, 12.89, 14.71, 30.61, and 25.73 kcal/mol, respectively. These values are very close to the experimental or multivariable linear regression results.
- 英文摘要: --
- 中文關鍵字: Heat of formation; Aromatic nitro compound; Density functional theory; Isodesmic reaction; Multivariable linear regression.
- 英文關鍵字: Heat of formation; Aromatic nitro compound; Density functional theory; Isodesmic reaction; Multivariable linear regression.