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- W2315048618 endingPage "11477" @default.
- W2315048618 startingPage "11466" @default.
- W2315048618 abstract "The (31)P chemical shift tensor of the phosphonate group [RC-PO(2)(OH)](-) is investigated with respect to its principal axis values and its orientation in a local coordinate system (LCS) defined from the P atom and the directly coordinated atoms. For this purpose, six crystalline metal aminotris(methylenephosphonates), MAMP·xH(2)O with M = Zn, Mg, Ca, Sr, Ba, and (2Na) and x = 3, 3, 4.5, 0, 0, and 1.5, respectively, were synthesized and identified by diffraction methods. The crystal structure of water-free BaAMP is described here for the first time. The principal components of the (31)P shift tensor were determined from powders by magic-angle-spinning NMR. Peak assignments and orientations of the chemical shift tensors were established by quantum-chemical calculations from first principles using the extended embedded ion method. Structure optimizations of the H-atom positions were necessary to obtain the chemical shift tensors reliably. We show that the (31)P tensor orientation can be predicted within certain error limits from a well-chosen LCS, which reflects the pseudosymmetry of the phosphonate environment." @default.
- W2315048618 created "2016-06-24" @default.
- W2315048618 creator A5008660647 @default.
- W2315048618 creator A5021131265 @default.
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- W2315048618 creator A5051913055 @default.
- W2315048618 creator A5058139309 @default.
- W2315048618 creator A5077681587 @default.
- W2315048618 date "2012-10-05" @default.
- W2315048618 modified "2023-09-24" @default.
- W2315048618 title "Linking <sup>31</sup>P Magnetic Shielding Tensors to Crystal Structures: Experimental and Theoretical Studies on Metal(II) Aminotris(methylenephosphonates)" @default.
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