## Application of the Data and Graphics of Computational Chemistry into General Chemistry Teaching

LIN Lirong,, DENG Shunliu, CHEN Xiaolan, KONG Xiangjian

 基金资助: 厦门大学校级教改项目.  201718

 Fund supported: 厦门大学校级教改项目.  201718

Abstract

In view of the fact that there are no physical chemistry and structural chemistry courses in most of the non-chemistry department, the knowledge of computational chemistry of the college students is very limited. It is beneficial to quote some simulation research contents of computational chemistry properly in general chemistry teaching process. This will broaden students' vision, promote students' enthusiasm for learning, update the content of general chemistry teaching, cultivate the thinking ability, and finally improve the quality of teaching.

Keywords： General chemistry ; Teaching method ; Computational chemistry

LIN Lirong. Application of the Data and Graphics of Computational Chemistry into General Chemistry Teaching. University Chemistry[J], 2019, 34(9): 32-36 doi:10.3866/PKU.DXHX201901043

## 1 提升普通化学课程教学质量的思考

### 2.1 计算化学计算数据在化学热力学章节中的引用

 Substance Experimental (298.15 K) Calculated (298.15 K) ΔfHmϴ/(kJ·mol-1) Smϴ/(J·mol-1·K-1) ΔfHmϴ/(kJ·mol-1) Smϴ/(J·mol-1·K-1) H2 0 130.7 - 130 N2 0 191.6 - 191.4 F2 0 202.8 - 201.9 CO -110.5 197.7 -117.8 197.3 CO2 -393.5 213.8 -404.2 213.6 CH4 -74.6 186.4 -77.7 186 HF -273.3 173.8 -276.7 173.5 HCN -131.7 201 -131.7 201.4 NH3 -45.9 192.8 -45.1 192.7 PH3 8.4 210.2 8.4 209.8

### 2.3 其他数据引用

 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

## 参考文献 原文顺序 文献年度倒序 文中引用次数倒序 被引期刊影响因子

Feller S. E. ; Dallinger R. F. ; McKinney P. C. J. Chem. Edu. 2004, 81 (2), 283.

Ochterski J. W. ; Petersson G. A. ; Wiberg K. B. J. Am. Chem. Soc. 1995, 117 (45), 11299.

Watson L. A. J. Chem. Edu. 2002, 79 (10), 1269.

Curtiss L. A. ; Raghavachari K. ; Redfern P. C. ; Pople J. A. J. Chem. Phys. 1997, 106 (3), 1063.

Lide, D. R. CRC Handbook of Chem. & Phys, 90th ed.; CRC Press Inc.: Doca Raton, 2010; pp 8-40.

Stowasser R. ; Hoffmann R. J. Am. Chem. Soc. 1999, 121 (14), 3414.

Zhang S. ; Baker J. ; Pulay P. J. Phys. Chem. A 2010, 114 (1), 425.

Williams D. L. ; Flaherty T. J. ; Alnasleh B. K. J. Chem. Edu. 2009, 86 (3), 333.

Klokishner S. ; Reu O. ; Noack J. ; Schlögl R. ; Trunschke A. J. Phys. Chem. A 2017, 121 (38), 7157.

De Souza L. A. ; Soeiro M. ; De Almeida W. B. Int. J. Quantum Chem. 2018, 118 (23), 25773.

/

 〈 〉