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

dc.contributor	Graduate Program in Chemistry.
dc.contributor.advisor	Aviyente, Viktorya.
dc.contributor.author	Şenyurt, Nurcan.
dc.date.accessioned	2023-03-16T11:00:19Z
dc.date.available	2023-03-16T11:00:19Z
dc.date.issued	1997.
dc.identifier.other	CHEM 1997 Se5
dc.identifier.uri	http://digitalarchive.boun.edu.tr/handle/123456789/14272
dc.description.abstract	In 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.extent	30 cm.
dc.publisher	Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Sciences and Engineering, 1997.
dc.subject.lcsh	Conformational analysis.
dc.title	Conformational analysis of 2-[(4-substituted-phenyl)seleno]-1,3-dithianes: \|a theoretical approach
dc.format.pages	xvii, 81 leaves: