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[(SeCl) 2 ][FeCl 4 ]: Synthesis, Quantumchemical Calculations, Vibrational Data and Single‐Crystal X‐ray Structure
Author(s) -
Broschag Matthias,
Klapätke Thomas M.,
Schulz Axel,
White Peter S.
Publication year - 1994
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.1491271114
Subject(s) - chemistry , single crystal , crystal structure , x ray , crystallography , x ray crystallography , inorganic compound , computational chemistry , inorganic chemistry , organic chemistry , diffraction , optics , physics
The tetrachloroferrate salt of the [(SeCl) 2 N] + cation, [(SeCl) 2 N][FeCl 4 ] ( 1 ), has been prepared and structurally characterized. The [(SeCl) 2 N] + cation exists in a C 2v “u”‐ shaped geometry with the following structural parameters: d(Se‐Cl) = 2.16 Å, d (SeN) = 1.70 Å,· (ClSeN) = 108° and· (SeNSe) = 147°. The harmonic vibrational frequencies for two isomers (“u” and “s” isomer) have been computed by ab initio methods and are compared with the experimental IR and Raman spectra.