Applications of thermodynamic integration: studying chemical reactions

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dc.contributor.advisorZiegler, Tom
dc.contributor.authorJechow, Jason
dc.date.accessioned2017-12-18T21:38:46Z
dc.date.available2017-12-18T21:38:46Z
dc.date.issued2008
dc.descriptionBibliography: p. 75-79en
dc.descriptionSome pages are in colour.en
dc.description.abstractThe present work examines the theoretical foundation of thermodynamic integration (TI) and applies it to study chemical reactions. First, a hypotetical chemical reaction is examined to demonstrate that the average force along a constraint in a molecular dynamics simulation is the negative of the derivative of the free energy. Next, the benzyl-isocyanide isomerization and the butene-plus-singlet-oxygen re­action were investigated using TI. For the benzyl-isocyanide isomerization, activation parameters calculated using TI compared well to experiment. Also, thermodynamic properties specific to the phenyl rotation were calculated. For the butene-plus-singlet­oxygen reaction, one methyl group is deuterated. With the linear constraint active in the molecular dynamics, free energy along the path leading to deuterium abstraction was calculated. There exists a barrier for the free energy profile while no such barrier exists for the potential energy profile. Two other reactions are proposed for future research: hydroboration rearrange­ment and the Staudinger reaction.
dc.format.extentviii, 79 leaves : ill. ; 30 cm.en
dc.identifier.citationJechow, J. (2008). Applications of thermodynamic integration: studying chemical reactions (Master's thesis, University of Calgary, Calgary, Canada). Retrieved from https://prism.ucalgary.ca. doi:10.11575/PRISM/1998en_US
dc.identifier.doihttp://dx.doi.org/10.11575/PRISM/1998
dc.identifier.urihttp://hdl.handle.net/1880/102999
dc.language.isoeng
dc.publisher.institutionUniversity of Calgaryen
dc.publisher.placeCalgaryen
dc.rightsUniversity of Calgary graduate students retain copyright ownership and moral rights for their thesis. You may use this material in any way that is permitted by the Copyright Act or through licensing that has been assigned to the document. For uses that are not allowable under copyright legislation or licensing, you are required to seek permission.
dc.titleApplications of thermodynamic integration: studying chemical reactions
dc.typemaster thesis
thesis.degree.disciplineChemistry
thesis.degree.grantorUniversity of Calgary
thesis.degree.nameMaster of Science (MSc)
ucalgary.item.requestcopytrue
ucalgary.thesis.accessionTheses Collection 58.002:Box 1796 520708959
ucalgary.thesis.notesUARCen
ucalgary.thesis.uarcreleaseyen
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