University Chemistry ›› 2019, Vol. 34 ›› Issue (6): 81-86.doi: 10.3866/PKU.DXHX201811002

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Exploration for the Implementation of Density-Functional-Theory Computations into Chemistry Teaching at College: Theoretical Study on the Alkalescence Hydrolysis Reaction Mechanism of Ethyl Acetate

Chunfang ZHANG*(),Cuimiao ZHANG,Jiangtao LI,Linyu HAN,Fang GU*(),Haijun WANG   

  • Received:2018-11-05 Accepted:2018-12-20 Published:2018-12-28
  • Contact: Chunfang ZHANG,Fang GU;
  • Supported by:


The alkalescence hydrolysis reaction mechanism of ethyl acetate was investigated by using Gaussian 09 package. Based on the chemistry knowledge from organic chemistry, physical chemistry and structural chemistry in the regime of chemistries at universities, the strategy about how to resolve and analyze the mechanism has been elaborated in this paper, which is a useful exploration on introducing density-functional-theory computation into chemistry teaching at college.

Key words: Alkalescence hydrolysis of ethyl acetate, Density-functional-theory computation, Exploration on chemistry teaching at college


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