Synthesis, Characterization, Crystal Structure and hybrid DFT Computation of the Chlorooxoarsenate(III), [NMe
4]
2[As
4O
2Cl
10] · 2 CH
3CN
Thomas M. Klap¨otke and Thomas Sch¨utt
Department Chemie, Ludwig-Maximilians-Universit¨at M¨unchen, Butenandtstraße 5 - 13 (D), D-81377 M¨unchen, Germany
Reprint requests to Prof. Dr. T. M. Klap¨otke. Fax: (+49) 89 2180-7492.
E-mail: tmk@cup.uni-muenchen.de
Z. Naturforsch.56 b,301–305 (2001); received January 11, 2001 Arsenic, Chlorooxoarsenate(III), NBO Analysis
[NMe4]2[As4O2Cl10]2CH3CN was recovered by the reaction of [NMe4][N3] with AsCl3in CH3CN under aerobic conditions. This compound was also obtained directly by the reaction of AsCl3, As2O3 and [NMe4][Cl] in acetonitrile. The structure was determined by X-ray diffraction. [NMe4]2[As4O2Cl10] 2 CH3CN crystallizes in the orthorhombic space group Fmmm with a = 11.4144(8), b = 14.732(1) and c = 19.803(2) ˚A, with 4 formula units per unit cell. The frequencies obtained by Raman and infrared spectroscopy were assigned to the normal modes of the [As4O2Cl10]2 anion in comparison with computational results. The bonding situation in the [As4O2Cl10]2 anion was elucidated on the basis of an NBO analysis on the crystallographic data.