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dc.contributor.authorHameed, Rabia
dc.contributor.authorvan Mourik, Tanja
dc.contributor.authorKhan, Afsar
dc.identifier.citationHameed , R , van Mourik , T & Khan , A 2018 , ' 13 C- 1 H coupling constants as a conformational tool for structural assignment of quinic and octulosonic Acid ' , Journal of Molecular Modeling , vol. 24 , no. 11 , 324 .
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088464
dc.descriptionRH acknowledges funding from the Higher Education Commission of Pakistan for her visit to University of St-Andrews, as a visiting scholar. AK is thankful to the Higher Education Commission of Pakistan (Grant No. 1691) as well as to the COMSATS University Islamabad, Abbottabad Campus for financial support.en
dc.description.abstractA complete set of NMR coupling constants (1JC-H, 2JC-H, 3JC-H, and 3JH-H) were calculated for the eight stereoisomers of quinic acid, at the B3LYP/6-311G(d,p)/PCM(methanol) level of theory. The Fermi contact term of the coupling constants was computed with a modified, uncontracted, version of the 6-311G(d,p) basis set, with additional tight polarization functions. 1H and 13C NMR chemical shifts were determined at the same level using the gauge-invariant atomic orbital (GIAO) method. The magnitude of the spin-spin coupling constants was found to be affected by the orientation (axial or equatorial) of the coupling proton and the orientation of the hydroxy group on the coupling carbon, whereas the chemical shifts depend on the presence or absence of electron-withdrawing hydroxy groups attached to the carbon atoms involved.
dc.relation.ispartofJournal of Molecular Modelingen
dc.subject13C-1H coupling constanten
dc.subjectQuinic aciden
dc.subjectOctulosonic aciden
dc.subjectRelative stabilitiesen
dc.subjectDensity functional theoryen
dc.subjectQD Chemistryen
dc.title13C-1H coupling constants as a conformational tool for structural assignment of quinic and octulosonic Aciden
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. Centre for Research into Equality, Diversity & Inclusionen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.description.statusPeer revieweden

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