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• W2037619595 abstract "The calculated (DFT, B3PW91) A(1) nu(CO) frequency in LNi(CO)(3) defines an electronic parameter that reliably predicts the relative donor powers of a wide variety of cationic, neutral, and negatively charged ligands. These calculated parameters correlate very well with the available Tolman and Lever parameters, and also with Hammett's sigma(m), where available. The method avoids any experimental limitations and, in particular, can be used for proposed ligands not yet experimentally available." @default.
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• W2037619595 date "2001-10-03" @default.
• W2037619595 modified "2023-10-12" @default.
• W2037619595 title "Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants" @default.
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• W2037619595 doi "https://doi.org/10.1021/ic0105258" @default.
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