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Molecular Simulation Volume 36, 2010 - Issue 12
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Original Articles

Kinetic and thermodynamic study of the substituent effect on the amino-Claisen rearrangement of para-substituted N-allyl-N-arylamine: a Hammett study via DFT

S.R. Emamian Department of Chemistry, Research and Science Branch, Islamic Azad University, Tehran, Iran
,
M. Aghaie Faculty of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, IranCorrespondence[email protected]
,
M.R. Zardoost Department of Chemistry, Research and Science Branch, Islamic Azad University, Tehran, Iran
,
E. Zahedi Department of Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran
&
K. Zare Department of Chemistry, Research and Science Branch, Islamic Azad University, Tehran, Iran
Pages 978-985 | Received 09 Nov 2009, Accepted 18 May 2010, Published online: 04 Nov 2010

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Leily Heidarpoor Saremi, Ali Ebrahimi & Milad Lagzian. (2019) Substituent effects on direct and indirect tautomerism of pyrimidin-2(1H)-one/pyrimidin-2-ol. Molecular Simulation 45:1, pages 58-67.
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Articles from other publishers (4)

Kaitlin D. Beare & Christopher S. P. McErlean. (2013) Revitalizing the aromatic aza-Claisen rearrangement: implications for the mechanism of ‘on-water’ catalysis. Organic & Biomolecular Chemistry 11:15, pages 2452.
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Abolfazl Shiroudi & Ehsan Zahedi. (2012) Theoretical Study and Nbo Analysis of the Kinetics and Mechanism of the Gas Phase Elimination Reactions of 2-Chloroethylsilane and Derivatives. Progress in Reaction Kinetics and Mechanism 37:1, pages 76-89.
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Xianghua Yang, Thomas Fox & Heinz Berke. (2012) Synthetic and mechanistic studies of metal-free transfer hydrogenations applying polarized olefins as hydrogen acceptors and amine borane adducts as hydrogen donors. Org. Biomol. Chem. 10:4, pages 852-860.
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Timothy R. Ramadhar & Robert A. Batey. (2011) Accurate prediction of experimental free energy of activation barriers for the aliphatic-Claisen rearrangement through DFT calculations. Computational and Theoretical Chemistry 976:1-3, pages 167-182.
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