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Inorg Chem

Title:		Electrophilic Methylation of Decaborane(14): Selective Synthesis of Tetramethylated and Heptamethylated Decaboranes and Their Conjugated Bases
Author(s):		Holub J; Ruzicka A; Ruzickova Z; Fanfrlik J; Hnyk D; Stibr B;
Address:		"Institute of Inorganic Chemistry of the Czech Academy of Sciences, Husinec-Rez 250 68, Czech Republic. Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentska 573, Pardubice 532 10, Czech Republic. Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nam. 2, Praha 6 166 10, Czech Republic"
Journal Title:		Inorg Chem
Year:		2020
Volume:		20200714
Issue:		15
Page Number:		10540 - 10547
DOI:		10.1021/acs.inorgchem.0c00917
ISSN/ISBN:		1520-510X (Electronic) 0020-1669 (Linking)
Abstract:		"The paper reports specific syntheses of methylated decaborane(14), nido-B(10)H(14) (1), derivatives. The reaction of 1 with an excess of neat MeI and AlCl(3) yields 1,2,3,4-Me(4)-nido-B(10)H(10) (2) essentially quantitatively when performed at room temperature. Heating the same mixture to 120 degrees C provides 1-I-2,3,4,5,7,8,10-Me(7)-nido-B(10)H(6) (3a). The formation of analogous 1-CF(3)SO(2)O-2,3,4,5,7,8,10-Me(7)-nido-B(10)H(6) (3b) is achieved by heating 1 or 2 with an excess of MeSO(3)CF(3) in the presence of a catalytic amount of HOSO(2)CF(3) to 120 degrees C. Compounds 2 and 3 can be deprotonated to yield the corresponding anions [1,2,3,4-Me(4)-nido-B(10)H(9)](-) (2(-)), [1-I-2,3,4,5,7,8,10-Me(7)-nido-B(10)H(5)](-) (3a(-)), and [1-CF(3)SO(2)O-2,3,4,5,7,8,10-Me(7)-nido-B(10)H(5)](-) (3b(-)). The structure of all the compounds isolated has been unambiguously confirmed by multinuclear ((11)B and (1)H) NMR measurements, and the structures of 2(-), 3a, 3a(-), and 3b have been established by X-ray diffraction analyses. The very high volatility of 2 has made it impossible to apply X-ray diffraction in this case; therefore, its structure has been derived computationally using the ab initio/GIAO/NMR tool. DFT-based computational protocols have also outlined the reason why it is impossible to obtain an octamethyl derivative of 1 experimentally"
Keywords:
Notes:		"PubMed-not-MEDLINEHolub, Josef Ruzicka, Ales Ruzickova, Zdenka Fanfrlik, Jindrich Hnyk, Drahomir Stibr, Bohumil eng 2020/07/15 Inorg Chem. 2020 Aug 3; 59(15):10540-10547. doi: 10.1021/acs.inorgchem.0c00917. Epub 2020 Jul 14"