Dihydrogen bonding of decahydro-closo-decaborate(2-) and dodecahydro-closo-dodecaborate(2-) anions with proton donors: experimental and theoretical investigationстатья

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[1] Dihydrogen bonding of decahydro-closo-decaborate(2-) and dodecahydro-closo-dodecaborate(2-) anions with proton donors: experimental and theoretical investigation / E. S. Shubina, E. V. Bakhmutova, A. M. Filin et al. // Journal of Organometallic Chemistry. — 2002. — Vol. 657, no. 1-2. — P. 155–162. The interactions of [Bu4N](2)[B10H10] and [Bu4N](2)[B12H12] with various proton donors (MeOH, EtOH, (PrOH)-O-i, PhOH, 4-FC6H4OH, 4-NO2C6H4OH, CF3CH2OH, (CF3)(2)CHOH, (CF3)(3)COH) in low polarity media were investigated. The site of coordination for [B10H10](2-) and [B12H12](2-) was found to be hydride hydrogen. Spectral (IR, NMR) evidences for the BH (. . .) HO hydrogen bonding between the boron hydrides and the OH proton donors in solution are presented. Spectral (Deltav, Deltav(1/2), DeltaA) and thermodynamic (DeltaHdegrees, DeltaSdegrees) characteristics of the H-complexes were determined. The BH (. . .) HO bonding strength increases from [B12H12](2-) to [B10H10](2-) The geometry, energy, as well as electron distribution in the [B10H10](2-) (HOCH3)-H-., [B10H10](2-) (HOCF3)-H-., [B10H10](2-) (HCN)-H-., and [B12H12]2- .HOCH3 complexes were studied using ab initio HF/6-31G approximation. It was shown that increase of the proton donor ability of acids leads to formation of bifurcate H-bonds. (C) 2002 Elsevier Science B.V. All rights reserved. [ DOI ]

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