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dc.contributor.authorArmstrong, Blake
dc.contributor.authorWillans, Meg
dc.contributor.authorPearson, Emma
dc.contributor.authorBecker, Thomas
dc.contributor.authorHackett, Mark
dc.contributor.authorRaiteri, Paolo
dc.date.accessioned2023-11-29T01:38:51Z
dc.date.available2023-11-29T01:38:51Z
dc.date.issued2023
dc.identifier.citationArmstrong, B.I. and Willans, M. and Pearson, E.L. and Becker, T. and Hackett, M.J. and Raiteri, P. 2023. Revisiting the Conformational Isomerism of Dihaloethanes: A Hybrid Computational and Experimental Laboratory for the Undergraduate Curriculum. ACS Physical Chemistry Au. 3 (2): pp. 157-166.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/93849
dc.identifier.doi10.1021/acsphyschemau.2c00055
dc.description.abstract

The conformational isomerism of disubstituted ethanes is a well-known concept that is part of every chemistry curriculum. Due to the species’ simplicity, studying the (free) energy difference between the gauche and anti isomers has been the testing ground of experimental and computational techniques, such as Raman and IR spectroscopy, quantum chemistry, and atomistic simulations. While students normally receive formal training in spectroscopic techniques during their early undergraduate years, computational methods often receive less attention. In this work, we revisit the conformational isomerism of 1,2-dichloroethane and 1,2-dibromoethane and design a hybrid computational and experimental laboratory for our undergraduate chemistry curriculum with a focus on introducing computational techniques as a complementary research tool to experimentation. We show how commonly available Raman spectrometers and atomistic simulations performed on desktop computers can be combined to study the conformational isomerism of disubstituted ethanes while discussing the advantages and limitations of the different approaches.

dc.languageeng
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/FL180100087
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/FT190100017
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleRevisiting the Conformational Isomerism of Dihaloethanes: A Hybrid Computational and Experimental Laboratory for the Undergraduate Curriculum
dc.typeJournal Article
dcterms.source.volume3
dcterms.source.number2
dcterms.source.startPage157
dcterms.source.endPage166
dcterms.source.issn2694-2445
dcterms.source.titleACS Physical Chemistry Au
dc.date.updated2023-11-29T01:38:46Z
curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusOpen access
curtin.facultyFaculty of Science and Engineering
curtin.contributor.orcidHackett, Mark [0000-0002-3296-7270]
curtin.contributor.orcidPearson, Emma [0000-0002-7481-9006]
curtin.contributor.orcidBecker, Thomas [0000-0002-4117-8249]
curtin.contributor.orcidRaiteri, Paolo [0000-0003-0692-0505]
curtin.contributor.researcheridBecker, Thomas [I-7779-2012]
curtin.contributor.researcheridRaiteri, Paolo [E-1465-2011]
dcterms.source.eissn2694-2445
curtin.contributor.scopusauthoridHackett, Mark [35240056500] [57999521300]
curtin.contributor.scopusauthoridPearson, Emma [14060992800]
curtin.contributor.scopusauthoridBecker, Thomas [36050671900]
curtin.contributor.scopusauthoridRaiteri, Paolo [6602613407]
curtin.repositoryagreementV3


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