Events The 25th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

10.3390/ecsoc-25-11722 (registering DOI)

This submission belongs to the session S5. Computational Chemistry of the event The 25th International Electronic Conference on Synthetic Organic Chemistry

Published date

14 Nov, 2021

Academic Editor

Julio A. Seijas

Citation

Dipak B. Patil, José Oscar C Jiménez Halla, María del Rocío Gamez Montano, Marco Antonio Ramírez Morales, Claudia Leticia Mendoza Macías, Cesar Rogelio Solorio Alvarado, 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., in Proceedings of The 25th International Electronic Conference on Synthetic Organic Chemistry, 15 November–30 November 2021, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-25-11722

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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.

Dipak B. Patil ¹

José Oscar C Jiménez Halla ¹

María del Rocío Gamez Montano ¹

Marco Antonio Ramírez Morales ¹

Claudia Leticia Mendoza Macías ¹

Cesar Rogelio Solorio Alvarado ¹

1. Universidad de Guanajuato, Campus Guanajuato, División de Ciencias Naturales y Exactas, Departamento de Química, Noria Alta S/N, 36050, Guanajuato, Guanajuato, México.

Abstract

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.

Keywords

Indole

Gold(I)-catalyst. DFT

Fukui function

Manuscript

sciforum_051347_original_Manuscript_by_Dipak_Patil-done.pdf

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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.

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.