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

Shubina, E.S ; Bakhmutova, E.V ; Filin, A.M ; Sivaev, I.B ; Teplitskaya, L.N ; Chistyakov, A.L ; Stankevich, I.V ; Bakhmutov, V.I ; Bregadze, V.I ; Epstein, L.M

Journal of organometallic chemistry, 2002-09, Vol.657 (1), p.155-162 [Periódico revisado por pares]

Elsevier B.V

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  • Título:
    Dihydrogen bonding of decahydro- closo-decaborate(2−) and dodecahydro- closo-dodecaborate(2−) anions with proton donors: experimental and theoretical investigation
  • Autor: Shubina, E.S ; Bakhmutova, E.V ; Filin, A.M ; Sivaev, I.B ; Teplitskaya, L.N ; Chistyakov, A.L ; Stankevich, I.V ; Bakhmutov, V.I ; Bregadze, V.I ; Epstein, L.M
  • Assuntos: Decahydro- closo-decaborate(2−) anion ; Dodecahydro- closo-dodeca-borate(2−) anion ; Hydrogen bond ; IR spectroscopy ; NMR spectroscopy ; Quantum chemistry calculation
  • É parte de: Journal of organometallic chemistry, 2002-09, Vol.657 (1), p.155-162
  • Descrição: The interactions of [Bu 4N] 2[B 10H 10] and [Bu 4N] 2[B 12H 12] with various proton donors (MeOH, EtOH, Pr i OH, PhOH, 4-FC 6H 4OH, 4-NO 2C 6H 4OH, CF 3CH 2OH, (CF 3) 2CHOH, (CF 3) 3COH) in low polarity media were investigated. The site of coordination for [B 10H 10] 2− and [B 12H 12] 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 (Δ ν, Δ ν 1/2, ΔA) and thermodynamic (Δ H°, Δ S°) characteristics of the H-complexes were determined. The BH⋯HO bonding strength increases from [B 12H 12] 2− to [B 10H 10] 2− . The geometry, energy, as well as electron distribution in the [B 10H 10] 2−·HOCH 3, [B 10H 10] 2−·HOCF 3, [B 10H 10] 2−·HCN, and [B 12H 12] 2−·HOCH 3 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. H-bonding in complexes of [Bu 4N] 2[B 10H 10] and [Bu 4N] 2[B 12H 12] with various proton donors in low polarity media was investigated. Spectral (IR, NMR) evidence for the BH⋯HO hydrogen bonding between the boron hydrides and the OH proton donors in solution is presented. Geometry, energy, and electron distribution in the complexes were analyzed using ab initio HF/6-31G approximation. An increase of the proton donor ability of the acids leads to formation of a bifurcate H-bond.
  • Editor: Elsevier B.V
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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