Events The 24th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session E. Computational Chemistry of the event The 24th International Electronic Conference on Synthetic Organic Chemistry

Published date

14 Nov, 2020

Citation

TEMER Imane, MOSTEFAI Asmaa, RAHMOUNI Ali, Theoretical Elucidation of the Formation of γ-butyrolactone from Haloacetate, in Proceedings of The 24th International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2020, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-24-08309

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Theoretical Elucidation of the Formation of γ-butyrolactone from Haloacetate

TEMER Imane ¹

MOSTEFAI Asmaa ²

RAHMOUNI Ali ²

1. a Laboratory of modeling and calculation methods- Faculty of Sciences, University Doctor Tahar Moulay de Saida- Saida20000, Algeria

2. Laboratory of modeling and calculation methods- Faculty of Sciences, University Doctor Tahar Moulay de Saida- Saida20000, Algeria

Abstract

γ-butyrolactone is a chemical intermediate used in many organic reactions. It is also used in phytochemistry and biology for the production of growth hormones. Experimentally; the obtaining of γ-butyrolactone is done by several chemical routes; the addition of haloacetates to alkenes is an example.

In this study; we will be interested on the theoretical elucidation of the addition reaction of Bromoacetate; Chloroacetate and Iodoacetate on an unsubstituted alkene to form γ-butyrolactone. The transition state theory approach was used; in the first time; and the different stationary states were optimized at the DFT (B3LYP) level with the basis 6-31G (d, p). The transition states have been well located; optimized and successfully confirmed.

The different reactivity indices resulting from the conceptual DFT were calculated; in the second time; in order to identify the different reactional sites. A good agreement was found between the different theoretical approaches used in this study.

Keywords

bromoacetate

chloacetate

iodoacetate

γ-butyrolactone.

Manuscript

sciforum-039072.pdf

Oral Presentation

TEMER-imane.pptx

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