Theoretical study on the isomerization mechanism of enol ester from 2-acyl-1, 3-cyclohexanediones

Yan Hua Wang; Jian Wei Zou; Bing Zhang; Min Zeng; Gui Xiang Hu; Ke Wen Zheng; Qing Sen Yu

Theoretical study on the isomerization mechanism of enol ester from 2-acyl-1, 3-cyclohexanediones

Yan Hua Wang^*, Jian Wei Zou, Bing Zhang, Min Zeng, Gui Xiang Hu, Ke Wen Zheng, Qing Sen Yu

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

The present paper employed density function theory to investigate two reaction pathways for isomerization of enol ester proposed by Yang(path a) and the present authors(path a), respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step.

Original language	English
Pages (from-to)	705-708
Number of pages	4
Journal	Chinese Chemical Letters
Volume	16
Issue number	5
Publication status	Published - May 2005
Externally published	Yes

Keywords

1, 3-H shift
1, 5-H shift
Density function theory
Proton transify
Reaction mechanism
Solvent effect

Cite this

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title = "Theoretical study on the isomerization mechanism of enol ester from 2-acyl-1, 3-cyclohexanediones",

abstract = "The present paper employed density function theory to investigate two reaction pathways for isomerization of enol ester proposed by Yang(path a) and the present authors(path a), respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step.",

keywords = "1, 3-H shift, 1, 5-H shift, Density function theory, Proton transify, Reaction mechanism, Solvent effect",

author = "Wang, {Yan Hua} and Zou, {Jian Wei} and Bing Zhang and Min Zeng and Hu, {Gui Xiang} and Zheng, {Ke Wen} and Yu, {Qing Sen}",

year = "2005",

month = may,

language = "English",

volume = "16",

pages = "705--708",

journal = "Chinese Chemical Letters",

issn = "1001-8417",

publisher = "Elsevier B.V.",

number = "5",

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TY - JOUR

T1 - Theoretical study on the isomerization mechanism of enol ester from 2-acyl-1, 3-cyclohexanediones

AU - Wang, Yan Hua

AU - Zou, Jian Wei

AU - Zhang, Bing

AU - Zeng, Min

AU - Hu, Gui Xiang

AU - Zheng, Ke Wen

AU - Yu, Qing Sen

PY - 2005/5

Y1 - 2005/5

N2 - The present paper employed density function theory to investigate two reaction pathways for isomerization of enol ester proposed by Yang(path a) and the present authors(path a), respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step.

AB - The present paper employed density function theory to investigate two reaction pathways for isomerization of enol ester proposed by Yang(path a) and the present authors(path a), respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step.

KW - 1, 3-H shift

KW - 1, 5-H shift

KW - Density function theory

KW - Proton transify

KW - Reaction mechanism

KW - Solvent effect

UR - http://www.scopus.com/inward/record.url?scp=28944448760&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:28944448760

SN - 1001-8417

VL - 16

SP - 705

EP - 708

JO - Chinese Chemical Letters

JF - Chinese Chemical Letters

IS - 5

ER -

Theoretical study on the isomerization mechanism of enol ester from 2-acyl-1, 3-cyclohexanediones

Abstract

Keywords

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