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It is noteworthy that no significant influence of the temperature on the relative intensities or widths of the NMR signals was noticed between ̃5 and 40 °C
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84868946316
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The choice of the rutheniumcomplex [Mo4O 16{Ru(tol)}4] as a model for the Raman signature of the triple-cubane isomer of [Mo4Os4]pcym is legitimate. Indeed, in the Raman spectra of the windmill compounds [Mo 4Ru4]pcym and [Mo4Os 4]pcym, only very small variations in the intensities and wavenumbers of the oxometallic vibrations have been noticed, which tends to demonstrate that the nature of M'(Ru or Os) has only a marginal influence on the vibrational features of the Mo4O16 core
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Even though the polarizable continuum method does not introduce explicit solvent molecules in the calculations, its implementation in ADF defines a solvent-excluding surface SES, which consists of the path traced by the surface of a spherical solvent model molecule of specific radius, rolling about a van der Waals surface defined as the union of all atomic spheres. This implementation therefore preserves the concept of solvent accessibility, accounting for the ligand bulkiness and the molecular size of the various solvents. Default values, supposedly corresponding to water, fix the radius of the solvent sphere to 1.4 Å.27c However, a set of parameters specific to some typical solvents is also provided, such as for CHCl3
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3
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79
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2 (e) 8.9, rdichloromethane ) 2.94 Å), and in the latter list, the solvent radius associated with water is now rwater ) 1.93 Å.27c
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2 (e) 8.9, rdichloromethane ) 2.94 Å), and in the latter list, the solvent radius associated with water is now rwater ) 1.93 Å.27c
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66349103177
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Chemical shifts followed by an asterisk (*) symbol were assigned to the triple-cubane isomer; the others correspond to the windmill isomer. The plus (+) symbol means that, in the spectrum, the signals due to the two isomers overlap.
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Chemical shifts followed by an asterisk (*) symbol were assigned to the triple-cubane isomer; the others correspond to the windmill isomer. The plus (+) symbol means that, in the spectrum, the signals due to the two isomers overlap.
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90
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66349130540
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The minus, symbol means that the nature of the isomer to which the signal corresponds has not been identified
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The minus (-) symbol means that the nature of the isomer to which the signal corresponds has not been identified.
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91
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DIAMOND
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