The initial results on a novel procedure for the synthesis of benzo[b]carbazols via gold(I)- catalyzed tandem cyclization/Migration/cyclization is described. The procedure allowed the access to a highly functionalized benzo[b]carbazols in a one-pot process starting from tertiary anilines. The mechanism of this reaction by using gold(I) catalysis, interestingly proceeded via 5-endo-dig cyclization with successively migration of benzyl substituent on 2 and 3 position of indole, leading to the formation of benzyl substituted indole derivatives which is confirmed by 1H, 13C and NOE spectrum. Based on this experimental part of our initial results, we started DFT-study based on wb97xd/3-21g* level for fukui-functions and chemical shift of 1H,13C-NMR-calculations for Comparative study of Experimental and theoretical calculations.
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Comparative study of Experimental and theoretical calculations on Synthesis of Substituted indole by gold(I)-catalyst and DFT-study based on wb97xd/3-21g* level for fukui-function and chemical shift of 1H, 13C NMR-calculations.
Published:
14 November 2021
by MDPI
in The 25th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
https://doi.org/10.3390/ecsoc-25-11722
(registering DOI)
Abstract:
Keywords: Indole, Gold(I)-catalyst. DFT, Fukui function
