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• W1978764540 abstract "Zero-point vibrationally averaged (rg(0)) structures were computed at the PBE0/SDD/6-31G* level for the [Pt(35)Cln(37)Cl5-n(H2(18)O)](-) (n = 0-5), cis-Pt(35)Cln(37)Cl4-n(H2(18)O)(H2(16)O) (n = 0-4), fac-[Pt(35)Cln(37)Cl3-n(H2(18)O)(H2(16)O)2](+) (n = 0-3), [Pt(35)Cln(37)Cl5-n((16/18)OH)](2-) (n = 0-5), cis-[Pt(35)Cln(37)Cl4-n((16/18)OH)2](2-) (n = 0-4), fac-[Pt(35)Cln(37)Cl3-n((16/18)OH)3](2-) (n = 0-3), cis-[Pt(35)Cln(37)Cl2-n((16/18)OH)4](2-) (n = 0-2), [Pt(35)Cln(37)Cl1-n((16/18)OH)5](2-) (n = 0-1), [Rh(35)Cln(37)Cl5-n(H2O)](2-) (n = 0-5), cis-[Rh(35)Cln(37)Cl4-n(H2O)2](-) (n = 0-4), and fac-Rh(35)Cln(37)Cl3-n(H2O)3 (n = 0-3) isotopologues and isotopomers. Magnetic shielding constants, computed at the ZORA-SO/PW91/QZ4P/TZ2P level, were used to evaluate the corresponding (35/37)Cl isotope shifts on the (195)Pt and (103)Rh NMR spectra, which are known experimentally. While the observed effects are reproduced reasonably well computationally in terms of qualitative trends and the overall order of magnitude (ca. 1 ppm), quantitative agreement with experiment is not yet achieved. Only small changes in M-Cl and M-O bonds upon isotopic substitution, on the order of femtometers, are necessary to produce the observed isotope shifts." @default.
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• W1978764540 date "2013-08-02" @default.
• W1978764540 modified "2023-09-24" @default.
• W1978764540 title "Probing Isotope Shifts in ¹⁰³Rh and ¹⁹⁵Pt NMR Spectra with Density Functional Theory" @default.
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• W1978764540 doi "https://doi.org/10.1021/jp405453c" @default.
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