Conformational analysis of 2-[(4-substituted-phenyl)seleno]-1,3-dithianes: |a theoretical approach

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dc.contributorGraduate Program in Chemistry.
dc.contributor.advisorAviyente, Viktorya.
dc.contributor.authorŞenyurt, Nurcan.
dc.date.accessioned2023-03-16T11:00:19Z
dc.date.available2023-03-16T11:00:19Z
dc.date.issued1997.
dc.description.abstractIn this study the conformational analysis of 2-(4-substituted-phenyl)seleno-1,3-dithiane with H, Cl, F, CH3, CF3, NO2, OCH3 and N(CH3)2 substituents have been studied computationally both in gas phase and in solvent with the semi-emprical PM3 method and ab initio HF/6-31G* basis sets. The optimized geometries have been discussed in terms of endo and exo anomeric effects and their presence in the axial conformers have been confirmed. The conformational free energies have been calculated in gaseous phase in solvent. Comparison between experimental and calculated values has shown that PM3 as well as HF/6-31G* can be used confidentially to treat conformational equilibrium for cyclohexane derivatives with S and Se.
dc.format.extent30 cm.
dc.format.pagesxvii, 81 leaves:
dc.identifier.otherCHEM 1997 Se5
dc.identifier.urihttps://digitalarchive.library.bogazici.edu.tr/handle/123456789/14272
dc.publisherThesis (M.S.) - Bogazici University. Institute for Graduate Studies in Sciences and Engineering, 1997.
dc.subject.lcshConformational analysis.
dc.titleConformational analysis of 2-[(4-substituted-phenyl)seleno]-1,3-dithianes: |a theoretical approach

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