Abstract
AbstractSalts of the ethynyl‐closo‐dodecaborate dianion [HC≡C‐closo‐B12H11]2– (1) were synthesized by a microwave‐assisted palladium‐catalyzed cross‐coupling reaction starting from the iodinated cluster [I‐closo‐B12H11]2– and Me3SiC≡CMgBr. The dianion was characterized in its [nBu4N]+ and Cs+ salt by multi‐NMR and vibrational spectroscopy as well as by (–)‐MALDI mass spectrometry. A crystal of [nBu4N]2[HC≡C‐closo‐B12H11] was studied by X‐ray diffraction. The experimental bond properties and the spectroscopic data are compared to values derived from density functional and (RI)‐MP2 calculations. The charge distribution in the ethynyl substituents of the isoelectronic boron clusters 1, [12‐HC≡C‐closo‐1‐CB11H11]–,and 9‐HC≡C‐closo‐1, 2‐CB11H11 is compared. Furthermore, the crystal structure of the [nBu4N]+ salt of the intermediate[Me3SiC≡C‐closo‐B12H11]2– (2) is described.
Published Version
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