University Chemistry ›› 2019, Vol. 34 ›› Issue (6): 81-86.doi: 10.3866/PKU.DXHX201811002
• Self Studies • Previous Articles Next Articles
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
E-mail:zhangcf@hbu.edu.cn;fanggu@hbu.edu.cn
Supported by:
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.
"
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 | |||||
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 |
Ea | −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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