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• W2058804527 endingPage "1084" @default.
• W2058804527 startingPage "1079" @default.
• W2058804527 abstract "A computational DFT approach for the comparison of the π-acceptor character of some N-donor heterocycles L {L = pyridines (py), pyrimidines (pm), imidazoles (im), pyrazoles (pz) and isoxazoles (io)} in neutral AuCl3L complexes is reported. The electronic properties of these ligands have been tuned by adding methyl and/or trifluoromethyl groups in various positions. Linear relationships between the Mulliken charge of the AuCl3 fragment in AuCl3L and the computed proton affinity (PA) of the heterocycle were obtained for all the considered ligands. The different slopes found on changing the N-donor type represent a measure of the π-acidity of these nitrogen ligands once coordinated to AuCl3, and as a consequence the π-acceptor ability scale pyridines ≈ pyrimidines < imidazoles < pyrazoles ≈ isoxazoles has been derived. Moreover, on the basis of the metal fragment charge variation, a minimum proton affinity value for a meaningful interaction between the ligands and the AuCl3 fragment has been estimated." @default.
• W2058804527 created "2016-06-24" @default.
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• W2058804527 date "2009-04-01" @default.
• W2058804527 modified "2023-10-18" @default.
• W2058804527 title "A new π-acidity scale for several N-donor heterocycles as ligands in neutral gold(III) complexes" @default.
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• W2058804527 doi "https://doi.org/10.1016/j.poly.2009.01.039" @default.
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