A reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms : a case study of the proline-catalysed aldol reaction

dc.contributor.authorCukrowski, Ignacy
dc.contributor.authorDhimba, George
dc.contributor.authorRiley, Darren Lyall
dc.contributor.emailignacy.cukrowski@up.ac.zaen_ZA
dc.date.accessioned2019-10-04T11:23:29Z
dc.date.available2019-10-04T11:23:29Z
dc.date.issued2019-07
dc.description.abstractPlease read abstract in the article.en_ZA
dc.description.departmentChemistryen_ZA
dc.description.librarianhj2019en_ZA
dc.description.sponsorshipThe National Research Foundation of South Africa, Grant Number 105855.en_ZA
dc.description.urihttp://www.rsc.org/journals-books-databases/about-journals/PCCPen_ZA
dc.identifier.citationCukrowski, I., Dhimba, G. & Riley, D.L. 2019, 'A reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms : a case study of the proline-catalysed aldol reaction', Physical Chemistry Chemical Physics, vol. 21, no. 30, pp. 16694-16705.en_ZA
dc.identifier.issn1463-9076 (print)
dc.identifier.issn1463-9084 (online)
dc.identifier.other10.1039/C9CP03046H
dc.identifier.urihttp://hdl.handle.net/2263/71575
dc.language.isoenen_ZA
dc.publisherRoyal Society of Chemistryen_ZA
dc.rights© the Owner Societies 2019en_ZA
dc.subjectReaction mechanismen_ZA
dc.subjectAb initio calculationsen_ZA
dc.subjectProline catalysed aldol reactionen_ZA
dc.subjectComputational chemistryen_ZA
dc.subjectFragment attributed molecular system energy change (FAMSEC)en_ZA
dc.titleA reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms : a case study of the proline-catalysed aldol reactionen_ZA
dc.typePostprint Articleen_ZA

Files

Original bundle

Now showing 1 - 2 of 2
Thumbnail Image
Name:
Cukrowski_Reaction_2019.pdf
Size:
1008.1 KB
Format:
Adobe Portable Document Format
Description:
Postprint Article
Download
Thumbnail Image
Name:
Cukrowski_ReactionSuppl_2019.pdf
Size:
3.62 MB
Format:
Adobe Portable Document Format
Description:
Supplementary Material
Download

License bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.75 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Research Articles (Chemistry)
Research Articles (University of Pretoria)
Simple item page