Prediction of Hydrolysis Rates of Halogenated hydrocarbons. Prediction of Decomposition Properties of Chemical Substances. Part 2.
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概要
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Feasibility of predicting the chemical decomposition of halogenated hydrocarbons in the aquatic environment from their chemical structures was studied. Electronic parameters such as HOMO electronic level energy, charge on halogen and carbon stoms, bond distance between carbon and halogen atoms, and bond order were calculated by a semi-empirical molecular orbital method using a COSMO routine of the MOPAC93 program. Among these parameters the HOMO electronic level energy showed the highest correlation to the hydrolysis rates of halogenated hydrocarbons.
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