Force‐Transformed Free‐Energy Surfaces and Trajectory‐Shooting Simulations Reveal the Mechano‐Stereochemistry of Cyclopropane Ring‐Opening Reactions
2011; Wiley; Volume: 50; Issue: 31 Linguagem: Inglês
10.1002/anie.201100399
ISSN1521-3773
AutoresPrzemysław Dopieralski, Jordi Ribas‐Ariño, Dominik Marx,
Tópico(s)Molecular Junctions and Nanostructures
ResumoAngewandte Chemie International EditionVolume 50, Issue 31 p. 7105-7108 Communication Force-Transformed Free-Energy Surfaces and Trajectory-Shooting Simulations Reveal the Mechano-Stereochemistry of Cyclopropane Ring-Opening Reactions† Dr. Przemyslaw Dopieralski, Corresponding Author Dr. Przemyslaw Dopieralski [email protected] Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany) Permanent address: Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland)Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)Search for more papers by this authorDr. Jordi Ribas-Arino, Corresponding Author Dr. Jordi Ribas-Arino [email protected] Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany) Current address: Departament de Química Física and IQTCUB, Universitat de Barcelona, Av. Diagonal 647, 08028 Barcelona (Spain)Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)Search for more papers by this authorProf. Dominik Marx, Prof. Dominik Marx Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)Search for more papers by this author Dr. Przemyslaw Dopieralski, Corresponding Author Dr. Przemyslaw Dopieralski [email protected] Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany) Permanent address: Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland)Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)Search for more papers by this authorDr. Jordi Ribas-Arino, Corresponding Author Dr. Jordi Ribas-Arino [email protected] Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany) Current address: Departament de Química Física and IQTCUB, Universitat de Barcelona, Av. Diagonal 647, 08028 Barcelona (Spain)Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)Search for more papers by this authorProf. Dominik Marx, Prof. Dominik Marx Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum (Germany)Search for more papers by this author First published: 21 June 2011 https://doi.org/10.1002/anie.201100399Citations: 42 † We thank Martin Beyer, Motoyuki Shiga, Janos Kiss, Padmesh Anjukandi, Martin Krupicka, and Marcus Böckmann for fruitful discussions. We are grateful to Deutsche Forschungsgemeinsschaft (Reinhart Koselleck Grant to D.M.), Alexander von Humboldt Stiftung (Humboldt Fellowships to J.R.A), the Catalan Government (Beatriu de Pinós Fellowship to J.R.A.), as well as Fonds der Chemischen Industrie (to D.M.) for partial financial support. The calculations were carried out using resources from NIC Jülich, [email protected], Rechnerverbund-NRW, Wroclaw Supercomputer Center (WCSS), the Galera-ACTION Cluster, and the Academic Computer Center in Gdańsk (CI TASK). Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Graphical Abstract 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). Citing Literature Supporting Information Detailed facts of importance to specialist readers are published as "Supporting Information". Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Filename Description anie_201100399_sm_miscellaneous_information.pdf2.3 MB miscellaneous_information Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article. Volume50, Issue31July 25, 2011Pages 7105-7108 RelatedInformation
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