GET THE APP

Ab-initio and semi-empirical study of tree mechanisms for the indole synthesis | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission Systemof respective journal.

Abstract

Ab-initio and semi-empirical study of tree mechanisms for the indole synthesis

Author(s): Samira Zeroual and Selwa Dridi

Indole is a benzopyrrole resulting from the fusion of a benzene ring on (α) and (β) carbons of pyrrole. It is a substance that is related to a great number of natural compounds, which play a considerable biochemical role. [1] [2]. The theoretical study of Fischer reaction, which is a general way of indole synthesis, was carried out by means the semi-empirical (AM1, PM3 and MNDO) and ab-initio methods (STO-3G, 3-21G, 6-31G and 6-31G*) to analyze the three mechanisms proposed for this reaction. Energies and heats of formation obtained are based on primarily on geometries optimization calculation for different hypothetical intermediates in the three mechanisms. Transition states calculations allows the clarification of Fischer reaction regioselectivity. The comparative theoretical study made on the proposed mechanisms, shows that the Robinson’s mechanism is the most favorable.


PDF

Select your language of interest to view the total content in your interested language

30+ Million Readerbase
SCImago Journal & Country Rank
Google Scholar citation report
Citations : 23677

Der Pharma Chemica received 23677 citations as per Google Scholar report

Der Pharma Chemica peer review process verified at publons
Der Pharma Chemica- Journals on pharmaceutical chemistry