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- W2023353655 abstract "Values of the molecular electrostatic potential minimum (Vmin) corresponding to the lone pair region of several substituted phosphine ligands (PR3) have been determined at the DFT level. The Vmin value is proposed as a quantitative measure of the electronic effect of the PR3 ligands. Good linear correlation between Vmin and Tolman electronic parameter of PR3 has been obtained. Vmin is also proportional to the pKa values of the conjugate acids of PR3, viz., [PR3H]+. Further, the ΔE values of the reaction Ni(CO)3 + PR3 → Ni(CO)3PR3 and ScH3 + PR3 → ScH3PR3 are also linearly proportional to the Vmin values. However, if there is a strong metal to phosphorus π-back-bonding, the ΔE and Vmin do not fit to a line. It is also found that the standard reduction potential as well as the enthalpy change corresponding to the electrochemical couple η-Cp(CO)(PR3)(COMe)Fe+/η-Cp(CO)(PR3)(COMe)Fe0 is linearly proportional to the Vmin values of PR3. These correlations suggest that Vmin is a quantitative measure of the σ-donating ability of the phosphine. It is hoped that, in phosphine−metal coordination chemistry, the Vmin based electronic parameter could be more advantageous than ν-CO and pKa based electronic parameters as it solely represents the inherent electronic property of the ligand." @default.
- W2023353655 created "2016-06-24" @default.
- W2023353655 creator A5021992456 @default.
- W2023353655 creator A5083009638 @default.
- W2023353655 date "2002-02-27" @default.
- W2023353655 modified "2023-10-07" @default.
- W2023353655 title "Quantifying the Electronic Effect of Substituted Phosphine Ligands via Molecular Electrostatic Potential" @default.
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- W2023353655 doi "https://doi.org/10.1021/ic0109400" @default.
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