Development of a web-based platform for studying lithiation reactions in silico

被引：5

作者：

Kabeshov, Mikhail A. ^{[1
]}

Sliwinski, Eric ^{[1
]}

Fitzpatrick, Daniel E. ^{[1
]}

Musio, Biagia ^{[1
]}

Newby, James A. ^{[1
]}

Blaylock, Wayne D. W. ^{[2
]}

Ley, Steven V. ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] Dow Chem Co USA, Midland, MI 48674 USA

来源：

CHEMICAL COMMUNICATIONS | 2015年 / 51卷 / 33期

基金：

英国工程与自然科学研究理事会;

关键词：

LITHIUM DIISOPROPYLAMIDE; REACTION PREDICTION; REGIOSELECTIVITY; PERSPECTIVE; METALATION;

D O I：

10.1039/c5cc00782h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel integrated web-based systemwhich can compute, visualise and store systematised key parameters of a reaction has been developed from open-source components. As a proof of concept, it has been used to rationalise and predict the regioselectivity of lithiation reactions as well as relative reactivity of substrates. Excellent agreement between the in silico analysis and experimental data was obtained.

引用

页码：7172 / 7175

页数：4

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