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A spirocyclic borate and a dihydroborate derived from the 1,2-diselenolato-1,2-dicarba-closo-dodecaborane(12) dianion [1,2-(1,2-C2B10H10)Se2]2- : structures, NMR spectroscopy, and DFT calculations

Title data

Wrackmeyer, Bernd ; Klimkina, Elena V. ; Milius, Wolfgang:
A spirocyclic borate and a dihydroborate derived from the 1,2-diselenolato-1,2-dicarba-closo-dodecaborane(12) dianion [1,2-(1,2-C2B10H10)Se2]2- : structures, NMR spectroscopy, and DFT calculations.
In: European Journal of Inorganic Chemistry. Vol. 2011 (May 2011) Issue 13 . - pp. 2164-2171.
ISSN 1099-0682
DOI: https://doi.org/10.1002/ejic.201001324

Abstract in another language

The reaction of the diselenolato-1,2-dicarba-closo-dodecaborane(12) dianion with BF3–OEt2 affords selectively a spirocyclic bis(1,2-dicarba-closo-dodecaborane-1,2-diselena)borate, whereas the analogous reaction with boron trichloride leads mainly to 1,2-bis(ethylseleno)-1,2-dicarba-closo-dodecaborane(12) through ether cleavage. The spirocyclic borate reacts with methanol by cleavage of both Se–B and Se–C bonds. With borane in THF (BH3/THF) and also with LiBH4 exchange reactions take place, which afford the 1,2-dicarba-closo-dodecaborane-1,2-diselenadihydroborate. The molecular structures of both borates as tetrabutylammonium salts were determined by X-ray analysis. In solution, the borates were characterized by multinuclear magnetic resonance spectroscopy (1H, 11B, 13C, 77Se). The gas-phase geometries of the borate anions were optimized [RB3LYP/6-3111+G(d,p) level of theory], and the NMR spectroscopic parameters (chemical shifts and coupling constants) were calculated.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Borates; Carboranes; Selenium; NMR spectroscopy; X-ray diffraction
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry I
Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 22 Mar 2018 14:05
Last Modified: 22 Mar 2018 14:05
URI: https://eref.uni-bayreuth.de/id/eprint/9875