Multiproduct reactions in high temperature water: model building and mechanism investigation

Zhizhong Wang; Yuanyuan Wang; Yongjuan Chang; Liyi Dai

Multiproduct reactions in high temperature water: model building and mechanism investigation

Zhizhong Wang
, Yuanyuan Wang
, Yongjuan Chang
, Liyi Dai^*

^*此作品的通讯作者

化学与分子工程学院

East China Normal University

科研成果: 期刊稿件 › 文章 › 同行评审

摘要

Multiproduct reactions of geraniol with H₃O⁺ and (H₂O)₆ model in high temperature water (HTW) have been investigated by the use of density functional theory calculations. A model considering both HTW ambient and water molecular is built to investigate the reaction and the results show that the reaction is total acid-base catalyzed in high temperature. The two influence factors have been investigated separately. The energy barrier of this reaction is 205.8 kJ/mol. The results show that the local water number has more effect than overall environment.

源语言	英语
页（从-至）	2191-2195
页数	5
期刊	Acta Chimica Sinica
卷	69
期	18
出版状态	已出版 - 28 9月 2011

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@article{2e39fd0391cc489fa9fa9da2d923f4f7,

title = "Multiproduct reactions in high temperature water: model building and mechanism investigation",

abstract = "Multiproduct reactions of geraniol with H3O+ and (H2O)6 model in high temperature water (HTW) have been investigated by the use of density functional theory calculations. A model considering both HTW ambient and water molecular is built to investigate the reaction and the results show that the reaction is total acid-base catalyzed in high temperature. The two influence factors have been investigated separately. The energy barrier of this reaction is 205.8 kJ/mol. The results show that the local water number has more effect than overall environment.",

keywords = "Density functional theory, Geraniol, High temperature water, Mechanism, Model",

author = "Zhizhong Wang and Yuanyuan Wang and Yongjuan Chang and Liyi Dai",

year = "2011",

month = sep,

day = "28",

language = "英语",

volume = "69",

pages = "2191--2195",

journal = "Acta Chimica Sinica",

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number = "18",

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TY - JOUR

T1 - Multiproduct reactions in high temperature water

T2 - model building and mechanism investigation

AU - Wang, Zhizhong

AU - Wang, Yuanyuan

AU - Chang, Yongjuan

AU - Dai, Liyi

PY - 2011/9/28

Y1 - 2011/9/28

N2 - Multiproduct reactions of geraniol with H3O+ and (H2O)6 model in high temperature water (HTW) have been investigated by the use of density functional theory calculations. A model considering both HTW ambient and water molecular is built to investigate the reaction and the results show that the reaction is total acid-base catalyzed in high temperature. The two influence factors have been investigated separately. The energy barrier of this reaction is 205.8 kJ/mol. The results show that the local water number has more effect than overall environment.

AB - Multiproduct reactions of geraniol with H3O+ and (H2O)6 model in high temperature water (HTW) have been investigated by the use of density functional theory calculations. A model considering both HTW ambient and water molecular is built to investigate the reaction and the results show that the reaction is total acid-base catalyzed in high temperature. The two influence factors have been investigated separately. The energy barrier of this reaction is 205.8 kJ/mol. The results show that the local water number has more effect than overall environment.

KW - Density functional theory

KW - Geraniol

KW - High temperature water

KW - Mechanism

KW - Model

UR - https://www.scopus.com/pages/publications/84881244693

M3 - 文章

AN - SCOPUS:84881244693

SN - 0567-7351

VL - 69

SP - 2191

EP - 2195

JO - Acta Chimica Sinica

JF - Acta Chimica Sinica

IS - 18

ER -

Multiproduct reactions in high temperature water: model building and mechanism investigation

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