Abstract:Adopting BYLP method in Density Functional Theory (DFT), we make theoretical study on the ozonide-orthophenylphenol, parachlorophenol, orthobenzoquinone and parabenzoquinone in the two reaction routes of phenol oxidizing into benzoquinone with ozone. We get the geometric configuration of molecules, charge distribution of atoms, thermodynamical properties and frontier orbit energy. Natural Bond Orbital(NBO)charge calculation shows that compared with orthobenzoquinone and parabenzoquinone molecules, phenol, orth… Show more
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