A computational study (DFT and semi-empiric) of mechanisms of acid catalyze dehydration of arene hydrate and oxides
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Abstract (EN)
Ill 2. SUMMARY The work involves a theorical study of mechanisms of acid catalyze reactions of some arene hydrates and oxides and comparison of results with those experimentally studied. When comparing arene hydrates and oxides reactions mechanism with their analogues different reactivities were seen. It was resulted that the unexpected reactivities of arene hydrates depend on to their basic state stability, on the other side the unexpected stability of benzen oxides also depend on to conjugation which decrease ring strain. Calculations were carried out with AMI (COSMO) and DFT (PCM, B3LYP/6- 3 1+G*) methods.
Author
Elif Varhan
How to Cite
Elif Varhan (Master Thesis). A computational study (DFT and semi-empiric) of mechanisms of acid catalyze dehydration of arene hydrate and oxides, 2004, Dicle University.
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