A new vibrational study of sodium nitroprusside dihydrate. II. A quantum chemistry vibrational study of the nitroprusside anion, [Fe(CN) 5NO] 2−

Abstract

A new force field was calculated for the nitroprusside anion, [Fe(CN) 5NO] 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 54Fe, 13C and 15N(O) isotopic shifts, reported in Part I.