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Mechanistic studies of the 1,3-dipolar cycloaddition (3 +2) reaction between azides and alkylidene-malononitriles: a theoretical investigation

Grant number: 14/15839-9
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): October 01, 2014
Effective date (End): July 31, 2015
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Marco Antonio Barbosa Ferreira
Grantee:Túlio Jardini Aímola
Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil


We aim in this work the mechanistic study using theoretical calculations of the cycloaddition reaction (3 +2) 1,3-dipolar cycloaddition between organic azides and alkylidene-malononitriles. Our work will focus on the investigation of the transition states involved in the stages of cycloaddition and elimination, seeking to find the determining step in this catalytic cycle, understanding the different reactivity of organic azides with different steric and electronic natures. We also intend to investigate the factors that govern its regioselectivity.