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DFT study of the decomposition reactions of nitroethyl benzoates catalyzed by the 1,3-dimethylimidazolium cation

DFT calculations indicate that the decomposition reaction of nitroethyl benzoates in the presence of 1,3-dimethylimidazolium cation takes place much faster than in the case of the non-catalyzed process. Additionally, our calculations suggest one-step polar mechanism of title reactions. | DFT study of the decomposition reactions of nitroethyl benzoates catalyzed by the 1 3-dimethylimidazolium cation Current Chemistry Letters 6 2017 15 22 Contents lists available at GrowingScience Current Chemistry Letters homepage www.GrowingScience.com DFT study of the decomposition reactions of nitroethyl benzoates catalyzed by the 1 3-dimethylimidazolium cation Agnieszka Kąckaa and Radomir Jasińskia a Institute of Organic Chemistry and Technology Cracow University of Technology Warszawska Str. 24 31-155 Cracow Poland CHRONICLE ABSTRACT Article history DFT calculations indicate that the decomposition reaction of nitroethyl benzoates in the Received August 21 2016 presence of 1 3-dimethylimidazolium cation takes place much faster than in the case of the Received in revised form non-catalyzed process. Additionally our calculations suggest one-step polar mechanism of title October 24 2016 reactions. Accepted 8 November 2016 Available online 9 November 2016 Keywords Thermal elimination Quantum chemical study Nitroalkenes 2017 Growing Science Ltd. All rights reserved. 1. Introduction The synthesis of nitroalkenes is very significant in organic chemistry. Conjugated nitroalkenes CNA have been recognized as versatile synthetic intermediates in various organic syntheses because of their easy conversion to a variety of diverse functionalities.1-5 They react as dienophiles heterodienes 1 3-dipoles and above all as Michael acceptors.6-8 Conjugated nitroalkenes are also distinguished by their biological properties.9-11 Among various biological properties the anticancer activity of nitroalkenes and their novel MBH adducts with other activated alkenes has highlighted the enormous potential of nitroalkene derivatives as bioactive molecules.12-14 Furthermore nitroalkenes are important precursors of many insecticides 15 fungicides16 and pharmaceuticals.13 Several methods are available for the preparation of nitroalkenes.1 17-20 However a great demand still exists for a method to