将密度泛函理论计算纳入高等化学教学初探——对乙酸乙酯碱性水解机理的理论研究

doi:10.3866/PKU.DXHX201811002

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

College of Chemistry & Environmental Science, Hebei University, Baoding 071002, Hebei Province, P. R. China

Received:2018-11-05 Accepted:2018-12-20 Published:2018-12-28
Contact: Chunfang ZHANG,Fang GU E-mail:zhangcf@hbu.edu.cn;fanggu@hbu.edu.cn
Supported by:
国家自然科学基金(11704024);河北大学人才引进项目(801260201151);2018年大学生创新创业训练校级项目(2018309);河北大学化学与环境科学学院实验成果转化项目(2018-HXSY-6);河北大学精品实验项(2017-BZ-JPSY58);河北大学精品实验项(2017-BZ-JPSY53)

Abstract

Abstract:

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

MSC2000:

Chunfang ZHANG,Cuimiao ZHANG,Jiangtao LI,Linyu HAN,Fang GU,Haijun WANG. 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[J].University Chemistry, 2019, 34(6): 81-86.

Figures/Tables 6

References 11

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Species	B3LYP/6−311G** without solvent effect		B3LYP/6−311G** with solvent effect		B3LYP/6−311+G* with solvent effect		B3LYP/6−311++G** with solvent effect		M06−2X/Def2−TZVPP with solvent effect
Species	without ZPE	with ZPE	without ZPE	with ZPE	without ZPE	with ZPE	without ZPE	with ZPE	without ZPE	with ZPE
OH⁻+ CH₃CH₂OOCCH₃	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00
TS([CH₃CH₂OOCCH₃−OH]⁻)	−168.23	−35.22	−25.73	104.41	37.99	43.64	40.51	170.45	22.74	29.70
IM([CH₃CH₂OOCCH₃−OH]⁻)	−236.89	−183.36	−65.03	−12.31	9.45	59.90	13.01	62.96	−15.44	−2.91
CH₃CH₂O⁻ +CH₃COOH	−140.10	−151.29	−23.29	−34.57	−6.10	−14.44	23.04	14.88	28.07	32.27
CH₃CH₂OH +CH₃COO⁻	−273.19	−275.21	−138.69	−150.39	−82.30	−93.90	−79.65	−90.91	−80.21	−76.39
E_a	−168.23	−35.22	−25.73	104.41	37.99	59.90	40.51	170.45	22.74	29.70
∆_rH	−273.19	−275.21	−138.69	−150.39	−82.30	−93.90	−79.65	−90.91	−80.21	−76.39

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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

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