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.
