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Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu–(H)B Interaction in [Cu2(bipy)2B10H10]

“…Up to date the QTAIM study has been carried out of some polyhedral boranes, 3−7,9,29−32 and complexes containing M-(η 5 34 A number of DFT calculations were published for comparative analysis of stable isomers for compounds containing M-B bonding, for example, [1,1,1-(PMe 3 ) 2 H-IrB 8 H 7 -8-Cl], 35 Cp* 2 Ru 2 (B 8 H 14 ), 36 39 Regions of high value of ELF have the form of the dual polyhedron of the boron cage. 40,41 Besides, the QTAIM and ELI-D were applied to investigate bonding in isolated boron clasters, 42 and crystalline MB 6 (M = Na, K, Rb, Ca, Sr, Ba, Sc, Y, La) 43 and (NH 4 ) 2 (B 6 H 6 ). 44 To the best of our knowledge neither the QTAIM, nor ELI-D investigation of complexes containing d-elements and closo-decaborate dianion as well as description of crystal packing effect for these compounds has not been carried out before.…”

Real-Space Indicators for Chemical Bonding. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes

“…The disadvantage of the ELF, not to be comparable between different molecules, because the localization is always related to a uniform electron gas of the very same compound, was discarded with the introduction of the ELI-D. The ELF was widely applied to borane compounds in order to understand delocalization effects, [36][37][38][39][40] but quantitative analysis of this class of compounds is rare. 41 Considering borane chemistry, the most prominent feature of localization functions is that regions of high localization have the form of a dual polyhedron of the deltahedral boron cages.…”

Multidimensional potential of boron-containing molecules in functional materials

“…X = H, n = 8). 43,44 Several theoretical studies have appeared later for species with X = H 45,46 and the attention was also extended to perhalide compounds (X = Hal, n = 6, 8, 9, 10), [47][48][49][50][51][52][53][54][55][56] to peralkylated species such as [B 12 Me 12 ] •-, 57 and to related OR substituted derivatives (R = CH 2 Ph, H). [58][59][60] The substituted 'hypercloso' compounds, typically generated by one-electron oxidation from dianionic closo precursors, are stabilized with electronegative substituents because neither Hal + nor R + or RO + are good leaving groups such as H + .…”

“…[58][59][60] The substituted 'hypercloso' compounds, typically generated by one-electron oxidation from dianionic closo precursors, are stabilized with electronegative substituents because neither Hal + nor R + or RO + are good leaving groups such as H + . Our focus here will be on the more symmetrical cases, on the compound series [B 6 Hal 6 ] •-(Hal = Cl, Br, I), on well studied [53][54][55][56] [B 9 Br 9 ] •-and on the systems [B 12 X 12 ] •-. In most cases, the number of boron nuclei and the resulting extensive hyperfine splitting precludes the observation of resolved EPR spectra, however, the g factor (hν = gβH) and its anisotropy can also provide valuable information on the electronic structure.…”

“…56 The lower symmetry in comparison to [B 6 X 6 ] •-and [B 12 X 12 ] •-results in a non-degenerate redox active MO (HOMO of [B 9 X 9 ] 2-) which is responsible for less pronounced g factor anisotropy 55 for [B 9 Br 9 ] •-(g > 2, g 1 -g 3 = 0⋅05) in relation to [B 6 Br 6 ] •-(g < 2, g 1 -g 3 = 0⋅20). Structural changes during the electron transfer are rather small, the overall tricapped trigonal prismatic cluster arrangement being maintained.…”