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

^*此作品的通讯作者

Zhejiang University
Zhejiang Shuren University

科研成果: 期刊稿件 › 文章 › 同行评审

3 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	705-708
页数	4
期刊	Chinese Chemical Letters
卷	16
期	5
出版状态	已出版 - 5月 2005
已对外发布	是

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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",

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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 - https://www.scopus.com/pages/publications/28944448760

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

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