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• W2015653834 abstract "The UV absorption of the 1:1 complex of Pb(II) with caffeate in aqueous solution has been studied theoretically. From different possible structures of complexes, the calculated optical electronic transitions with a polarizable continuum model using the time-dependent density functional theory (B3LYP) show that Pb(II) coordinates with the carboxylate function. Moreover, the theoretical spectral changes observed according to the number of water molecules coordinated to Pb(II) suggest the formation of [Pb(H2CA)(H2O)4]+, a monodentate complex with a pentacoordinated metal in a hemidirected arrangement." @default.
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• W2015653834 date "2007-04-01" @default.
• W2015653834 modified "2023-10-17" @default.
• W2015653834 title "Modelling of electronic absorption spectrum of Pb(II)–caffeate complex by time-dependent density functional theory" @default.
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• W2015653834 doi "https://doi.org/10.1016/j.cplett.2007.02.073" @default.
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