<script type="text/javascript">
<!--
document.write('<div id="oa_widget"></div>');
document.write('<script type="text/javascript" src="https://www.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=undefined&type=result"></script>');
-->
</script>

COPY SCRIPT

For further information contact us at helpdesk@openaire.eu

Nucleophilic Acyl Substitution of Acyl Diimides

descriptionPublicationkeyboard_double_arrow_right Article 16 Jun 2009 English Publisher:American Chemical Society (ACS)Journal:The Journal of Organic Chemistry, volume 74, pages 5,707-5,710 (issn: 0022-3263, eissn: 1520-6904,

Authors: Brian F. Yates; Jason A. Smith; Carl H. Schiesser; Ruth I.J. Amos;

doi: 10.1021/jo900923m

pmid: 19530663

Nucleophilic Acyl Substitution of Acyl Diimides

- Summary
- Subjects
- Metrics

Abstract

The nucleophilic acyl substitution of the acyl diimide intermediate formed by the oxidation of isoniazid was found to involve two methanol molecules in a six-membered cyclic transition state. Calculations were performed in the gas phase at the B3LYP/6-311+G(d,p)//B3LYP/6-31G(d) level of theory and solvation effects were included both explicitly and implicitly by using CPCM. The effect of electron withdrawing and donating groups on the aryl ring was also explored. The results obtained are in good agreement with experimental observations for the oxidation of isoniazid.

Related Organizations

University of Melbourne
Australia
University of Tasmania
Australia

Keywords

Models, Chemical, Cyclization, Methanol, Computer Simulation, Imides

Impact byBIP!

	citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	3
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average

Found an issue? Give us feedback

Average

Fields of Science

Fields of Science

Related to Research communities

UArctic

Upload OA version

Are you the author? Do you have the OA version of this publication?

uploadUpload now!