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• W1970787059 abstract "103Rh chemical shifts, computed using the SOS-DFPT approach (sum-over-states density functional perturbation theory), large basis sets, and optimized geometries, correlate well with the corresponding experimental data for [Rh(C5H5)2]+, [Rh(CO)2(C5H4X)] (X = H, NMe2, Cl, NO2), [Rh(CO)4]-, [RhCl2(CO)2]-, and [Rh(acac)L2] (acac = acetylacetonato, L2 = (C2H4)2, 1,5-cyclooctadiene, cyclooctatetraene). The slope of the regression line, however, is only ca. 0.8 instead of unity. Scaled appropriately, the theoretical δ(103Rh) values differ from experiment by less than 100 ppm (mean absolute deviation), over a range of 3600 ppm. In the [Rh(CO)2(C5H4X)] series, the computed activation barriers of PH3 addition correlate well with the experimental rate constants for CO/PPh3 displacement, thereby reproducing theoretically the relation between reactivities and 103Rh chemical shifts that has been reported experimentally." @default.
• W1970787059 created "2016-06-24" @default.
• W1970787059 creator A5015305457 @default.
• W1970787059 date "1997-01-01" @default.
• W1970787059 modified "2023-10-14" @default.
• W1970787059 title "Substituent Effects on 103Rh NMR Chemical Shifts and Reactivities. A Density Functional Study" @default.
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• W1970787059 doi "https://doi.org/10.1021/om960615y" @default.
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