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Aromatic cyclic endione has been predicted qualitatively as anticancer agent. 2-Benzylidenecylclohexane-
1,3-dione is the simplest aromatic cyclic endione compound. Physicochemistry
properties of 2-benzylidene-cylclohexane-1,3-dione have been explored. The properties were
explored by semiempirical quantum-chemical calculations using the computational chemistry
approach. Vibrations spectrum of 2-benzylidene-cylclohexane-1,3-dione has been used to
determine the best semiempirical method. The AM1 semiempirical method was found to be the
most appropriate method to describe the structure of 2-benzylidene-cylclohexane-1,3-dione and
explore the physicochemistry properties.

Keywords : anticancer, physicochemistry, semiempirical quantum-chemical calculation, 2-

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