NIVEDITA ACHARJEE
Articles written in Journal of Chemical Sciences
Volume 132 All articles Published: 23 April 2020 Article ID 0065
NIVEDITA ACHARJEE AVIJIT BANERJI
[3 ? 2] cycloaddition (32CA) reaction of C,N-diaryl nitrone with benzylidene acetone has been studied to analyse the mechanism, selectivity and polar character of this nitrone-enone cycloaddition. Topological analysis of the electron localization function (ELF) shows the absence of pseudoradical andcarbenoid centre in the nitrone, which allows its classification as a zwitter-ionic (zw) type three atom component (TAC) and hence participation in zw- type cycloadditions is associated with high activation energy barriers. This 32CA reaction follows a one-step mechanism with asynchronous TSs. Endo/meta product is obtained as the major cycloadduct experimentally, which can be rationalized from its calculated lowest activation energy among the four possible reaction pathways. Global electron density transfer (GEDT) at theTSs predict the non-polar character of this 32CA reaction. Topological analysis of the ELF and QTAIM parameters was performed at the TSs. Finally, non-covalent interaction (NCI) gradient isosurfaces are computed to obtain a visualization of non-covalent interactions at the interatomic bonding regions
Volume 132, 2020
All articles
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode
© 2021-2022 Indian Academy of Sciences, Bengaluru.