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Synthesis, Crystal Structure, and Vibrational Spectra of the Anhydrous Lithium Dicyanamide Li[N(CN) 2 ]
Author(s) -
Reckeweg Olaf,
DiSalvo Francis J.,
Schulz Armin,
Blaschkowski Björn,
Jagiella Stefan,
Schleid Thomas
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300586
Subject(s) - dicyanamide , monoclinic crystal system , octahedron , chemistry , crystallography , crystal structure , lithium (medication) , stoichiometry , infrared spectroscopy , ab initio quantum chemistry methods , anhydrous , ab initio , inorganic chemistry , molecule , catalysis , organic chemistry , medicine , ionic liquid , endocrinology
Crystals of Li[N(CN) 2 ] were synthesized from a metathesis reaction of stoichiometric amounts of aqueous solutions of Na[N(CN) 2 ] and Li 2 [SO 4 ] followed by subsequent treatment with ethanol and evaporation of the filtered‐off solution at 80 °C under normal atmospheric conditions. The single crystals of the title compound are transparent, colorless, and extremly hygroscopic. X‐ray structure analysis showed that Li[N(CN) 2 ] crystallizes in the monoclinic space group P 2/ c with the cell parameters a = 530.79(8) pm, b = 524.89(9) pm, c = 1149.77(17) pm, β = 101.551(7)°, and Z = 4. The crystal structure contains Li + cations in both tetrahedral and octahedral nitrogen coordination of the boomerang‐shaped [N≡C–N–C≡N] – anions. The vibrational spectra of Li[N(CN) 2 ] are reported as well, together with ab initio calculations for geometry and harmonic frequencies of the free dicyanamide anion.