计算化学数据与图形在普通化学教学中的运用
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林丽榕,邓顺柳,陈小兰,孔祥建
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Application of the Data and Graphics of Computational Chemistry into General Chemistry Teaching
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Lirong LIN,Shunliu DENG,Xiaolan CHEN,Xiangjian KONG
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表2 部分计算的电离常数与实验值比较[14]
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| Molecule | $\mathrm{p} K_{\mathrm{a}}^{\mathrm{exp}} $ | $\mathrm{p} K_{\mathrm{a}}^{\mathrm{cal}} $ | ?pKa | | HCOOH | 3.76 | 3.35 | ?0.41 | | CH3COOH | 4.76 | 4.66 | ?0.10 | | HOOCCOOH | 1.25 | 1.44 | 0.19 | | C6H5COOH | 4.19 | 4.33 | 0.14 | | C6H5NH2 | 4.61 | 4.89 | 0.28 | | CH3NH2 | 10.67 | 10.52 | ?0.15 | | C6H5OH | 9.98 | 9.85 | ?0.13 | | CH3OH | 15.54 | 15.79 | 0.25 | | C5H5N | 5.25 | 5.23 | ?0.02 |
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