Reactivity of Cetophenone and Its Derivatives with Semi-Empirise Methods Parameterizedmodel 6 (PM6)

Topan Setiawan, Saras Wati Banapon, Intan Sapsuha, Wahyu Yusup Duwila

Abstract


Cetophenone is used as an intermediate in the synthesis of flavones. In industry, Cetophenone is obtained as a by-product of the oxidation of ethyl benzene. The method used for modeling Cetophenone derivatives is a semi-empirical method using (PM6). The cetophenone derivative which has a larger energy difference is found in the compound 2-aceyiylisophyhaloitrile. The highest value of electronegativity and chemical hardness was found in the compound 2-aceyiylisophyhaloitrile and the greatest potential energy value was found in the compound 2-aceyiylisophyhaloitrile.

Keywords


Compound Cetyphenone; Semi-empirical (PM6); LUMO-HOMO

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DOI: http://dx.doi.org/10.30870/educhemia.v7i1.11844

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