Conformational equilibria of alpha-substituted cyclohexanones with different chalcogens (O, S, Se)

dc.contributor	Graduate Program in Chemistry.
dc.contributor.advisor	Aviyente, Viktorya.
dc.contributor.author	Duran, Emine Sevim Dilek.
dc.date.accessioned	2023-03-16T11:00:27Z
dc.date.available	2023-03-16T11:00:27Z
dc.date.issued	1999.
dc.identifier.other	CHEM 1999 D93
dc.identifier.uri	http://digitalarchive.boun.edu.tr/handle/123456789/14316
dc.description.abstract	The conformational analysis of alpha-substituted cyclohexanones with different chalcogens (OH, SH, SeH, OC6H5, SC6H5, SeC6H5) has been studied in gas phase with semi-empirical PM3 and ab initio HF/6-31G*. The para F, Cl, Br, NO2, NH2, OCH3, alpha-phenoxy, alpha-phenylthio and alpha-phennylseleno substituted cyclohexanones have been investigated in gas phase. The optimized structures (alpha-OH, SH, SeH, OCH3, SCH3, SeCH3, OC6H5, SC6H5, SeC6H5) have been analyzed in polar medium using a continuum Self Consistent Reaction Field (SCRF) model. Computations have provided data on the structure, the dipole moments and the thermodynamic properties of the compounds of interest. Justification of the experimental results has been followed by predictions on similar substituents and overall generalization.
dc.format.extent	30 cm.
dc.publisher	Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 1999.
dc.subject.lcsh	Conformational analysis.
dc.title	Conformational equilibria of alpha-substituted cyclohexanones with different chalcogens (O, S, Se)
dc.format.pages	xvi, 91 leaves;