Abstract
By correlation analysis, molecular structural factors governing surface area-normalized rate constants ( k ¥ ) for dechlorination by zero-valent iron, were identified. Twenty-nine quantum chemical descriptors computed by MNDO, AM1 and PM3 Hamiltonians for gas-phase and the conductor-like screening model (COSMO) for incorporating solvent (H 2 O) effects were studied. Besides the energy of the lowest unoccupied molecular orbital ( E LUMO ), the character of carbon-chlorine bonds (C-Cl bonds) and especially the strength of C-Cl bonds was found significant in governing the magnitude of log k ¥ . By PLS analysis, six two-parameter linear free energy relationships (LFER) were obtained. The best two-parameter LFER model was the one using E LUMO and C (the Coulombic interaction energy of the two-center term for the C-Cl bonds) computed by PM3/H 2 O method as molecular structural descriptors. Chlorinated compounds with high E LUMO and C values tend to have low dechlorination rate constants.
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