Events The 10th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 10th International Electronic Conference on Synthetic Organic Chemistry

Published date

30 Nov, 2006

Citation

Romina Brasca, Claudia Della Rosa, María Kneeteman, Pedro M.E. Mancini, Theoretical Studies of five-membered aromatic Heterocycles in Cycloaddition Reactions as a Complement of the Experimental Researches, in Proceedings of The 10th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2006, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-10-01454

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Theoretical Studies of five-membered aromatic Heterocycles in Cycloaddition Reactions as a Complement of the Experimental Researches

Romina Brasca ¹

Claudia Della Rosa ¹

María Kneeteman ¹

Pedro M.E. Mancini ¹

1. Área Química Orgánica - Departamento de Química - Facultad de Ingeniería Química. Universidad Nacional del Litoral. Santiago del Estero 2829- (S3000OAM) Santa Fe, Argentina

Abstract

It has been demonstrated that five-membered aromatic heterocycles are capable of undergoing normal electron demand Diels-Alder reactions with a variety of dienes. The global electrophilicity index of these dienophiles have been studied in order to predict the relative reactivity towards cycloaddition reactions. Influence of the type of substitution have also been discussed and compared with experimental results.

Keywords

five-membered aromatic heterocycles

dienophiles

Diels-Alder

electrophilicity index

Prediction of Copolymerization Mechanism of Poly(vinyl)carbazole and 3-methylthiophene

The influence of BF3 on the reaction path of the [4 + 2] cycloaddition of vinylketene with formaldimine. A computational study