Force-Transformed Free-Energy Surfaces and Trajectory-Shooting Simulations Reveal the Mechano-Stereochemistry of Cyclopropane Ring-Opening Reactions

被引：39

作者：

Dopieralski, Przemyslaw ^{[1
,2
]}

Ribas-Arino, Jordi ^{[1
]}

Marx, Dominik ^{[1
]}

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

[2] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2011年 / 50卷 / 31期

关键词：

cyclopropanes; force-transformed free-energy surfaces; mechanochemistry; ring opening; sonochemistry; COVALENT BONDS; MECHANOCHEMISTRY; ACTIVATION; STRESS; DICHLOROCARBENE; SPECTROSCOPY; MOLECULES; EXTENSION; PATHWAYS; POLYMERS;

D O I：

10.1002/anie.201100399

中图分类号：

O6 [化学];

学科分类号：

070301 [无机化学];

摘要：

A force to be reckoned with: The force-transformed free-energy surfaces obtained by means of sophisticated ab-initio metadynamics simulations on force-transformed potential-energy surfaces have rationalized the intriguing experimental data on the ring opening of dichlorocyclopropane (see scheme) induced by a mechanical force (F). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：7105 / 7108

页数：4

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