[(SECL)2N][FECL4] - SYNTHESIS, QUANTUM-CHEMICAL CALCULATIONS, VIBRATIONAL DATA AND SINGLE-CRYSTAL X-RAY STRUCTURE

The tetrachloroferrate salt of the [(SeCl)2N]+ cation, [(SeCl)2N][FeCl 4] (1), has been prepared and structurally characterized. The [(SeCl)2 N]+ cation exists in a C2v ''u'' - shaped geometry with the following structural parameters: d(Se-Cl) = 2.16 angstrom, d(SeN) = 1.70 angstro m, greater than with right parenthesis through it (ClSeN) = 108-degree s and greater than with right parenthesis through it (SeNSe) = 147-deg rees. The harmonic vibrational frequencies for two isomers (''u'' and ''s'' isomer) have been computed by ab initio method and are compared with the experimental IR and Raman spectra.