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Comparative DFT analysis of ELF topology and global properties of allyl and allenyl type three atom components (TACs)
Author : Nivedita Acharjee *a, Avijit Banerji b, Mira Jhawar a and Ambar Barman a
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ABSTRACT
The term three atom components (TACs) is used in molecular electron density theory to denote three centre four electron π systems, which react with multiple bonded compounds to generate stereo- and regiochemically defined five membered heterocycles by [3+2] cycloaddition reactions. TACs can be allyl type or allenyl type, and the electronic distribution of TACs is a crucial factor to dictate their selectivity and reactivity in [3+2] cycloaddition reactions. Electron localization function (ELF) topological analysis of the TACs have been compared and analyzed at DFT/B3LYP/6-311G(d,p) level of theory to get a precise idea of the proposed Lewis bonding model and reactivity of the TACs. This follows the classification of 12 different TACs as pseudodiradical, pseudo(mono)radical, carbenoid and zwitter-ionic type and analysis of the DFT based reactivity indices of the TACs.
KEYWORD
TAC, electron localization function, basins, DFT