Articles written in Journal of Chemical Sciences

    • Reactions of indoles with mercury (II) salts

      Avijit Banerji Manjusha Sarkar

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      A number of mercurated indoles were prepared. Their spectroscopic data (UV,ir,1H-NMR and13C-nmr) are reported. Our results contradict certain data appearing in previous reports on similar compounds. When heated in acetic acid mercurated compounds decomposed, although the products formed were not identical with those obtained earlier from the same substrates by the action of thallium(III) acetate in acetic acid. Reaction of l-methylindole-3-mercuriacetate with styrene in the presence of lithium tetrachloropalladate furnished a product which was tentatively assigned the structure 9-methyl-1,3-diphenyl-1, 2, 3, 4-tetrahydrocarbazole.

    • A molecular electron density theory study to understand the interplay of theory and experiment in nitrone-enone cycloaddition


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      [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

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