A new vibrational study of SODIUM NITROPRUSSIDE DIHYDRATE (cas 13755-38-9). II. A quantum chemistry vibrational study of the nitroprusside anion, [Fe(CN)5NO]2−

Add time:09/25/2019    Source:infona.pl

A new force field was calculated for the nitroprusside anion, [Fe(CN) 5 NO] 2− , using density functional theory (DFT). This force field was converted to symmetry coordinates and scaled to reproduce the experimental wavenumbers of the normal vibrations. The obtained set of force constants revealed the importance of several interaction constants not considered in previous proposals and allowed a good reproduction of experimental 54 Fe, 13 C and 15 N(O) isotopic shifts, reported in Part I.

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