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{N ',N ''-Bis[2,6-bis(1-methylethyl)phenyl]-N,N-dimethylguanidinato-kappa N-2 ',N ''}dibromidoborane (2010)
Braunschweig, Holger ; Dewhurst, Rian D. ; Schwab, Katrin ; Wagner, Katharina
In the molecular structure of the title compound, C27H40N3BBr2, the B atom is connected to two bromide substituents and a guanidinate scaffold, forming a four– membered ring. An aryl group is connected to each N atom in the ring that contains two isopropyl groups in positions 2 and 6.
Tetraiododiborane(4) (B\(_2\)I\(_4\)) is a Polymer based on sp\(^3\) Boron in the Solid State (2020)
Muessig, Jonas H. ; Lisinetskaya, Polina ; Dewhurst, Rian D. ; Bertermann, Rüdiger ; Thaler, Melanie ; Mitric, Roland ; Braunschweig, Holger
Herein we present the first solid‐state structures of tetraiododiborane(4) (B\(_2\)I\(_4\)), which was long believed to exist in all phases as discrete molecules with planar, tricoordinate boron atoms, like the lighter tetrahalodiboranes(4) B\(_2\)F\(_4\), B\(_2\)Cl\(_4\), and B\(_2\)Br\(_4\). Single‐crystal X‐ray diffraction, solid‐state NMR, and IR measurements indicate that B\(_2\)I\(_4\) in fact exists as two different polymeric forms in the solid state, both of which feature boron atoms in tetrahedral environments. DFT calculations are used to simulate the IR spectra of the solution and solid‐state structures, and these are compared with the experimental spectra.
Engineering a Small HOMO-LUMO Gap and Intramolecular B–B Hydroarylation by Diborene/Anthracene Orbital Intercalation (2017)
Wang, Sunewang R. ; Arrowsmith, Merle ; Böhnke, Julian ; Braunschweig, Holger ; Dellermann, Theresa ; Dewhurst, Rian D. ; Kelch, Hauke ; Krummenacher, Ivo ; Mattock, James D. ; Müssig, Jonas H. ; Thiess, Torsten ; Vargas, Alfredo ; Zhang, Jiji
The diborene 1 was synthesized by reduction of a mixture of 1,2-di-9-anthryl-1,2-dibromodiborane(4) (6) and trimethylphosphine with potassium graphite. The X-ray structure of 1 shows the two anthryl rings to be parallel and their π(C\(_{14}\)) systems perpendicular to the diborene π(B=B) system. This twisted conformation allows for intercalation of the relatively high-lying π(B=B) orbital and the low-lying π* orbital of the anthryl moiety with no significant conjugation, resulting in a small HOMO-LUMO gap (HLG) and ultimately an unprecedented anthryl B–B bond hydroarylation. The HLG of 1 was estimated to be 1.57 eV from the onset of the long wavelength band in its UV–vis absorption spectrum (THF, λ\(_{onset}\) = 788 nm). The oxidation of 1 with elemental selenium afforded diboraselenirane 8 in quantitative yield. By oxidative abstraction of one phosphine ligand by another equivalent of elemental selenium, the B–B and C\(^1\)–H bonds of 8 were cleaved to give the cyclic 1,9-diboraanthracene 9.
Steric Effects Dictate the Formation of Terminal Arylborylene Complexes of Ruthenium from Dihydroboranes (2019)
Lenczyk, Carsten ; Roy, Dipak Kumar ; Nitsch, Jörn ; Radacki, Krzysztof ; Rauch, Florian ; Dewhurst, Rian D. ; Bickelhaupt, F. Matthias ; Marder, Todd B. ; Braunschweig, Holger
The steric and electronic properties of aryl substituents in monoaryl borohydrides (Li[ArBH\(_3\)]) and dihydroboranes were systematically varied and their reactions with [Ru(PCy\(_3\))\(_2\)HCl(H\(_2\))] (Cy: cyclohexyl) were studied, resulting in bis(σ)‐borane or terminal borylene complexes of ruthenium. These variations allowed for the investigation of the factors involved in the activation of dihydroboranes in the synthesis of terminal borylene complexes. The complexes were studied by multinuclear NMR spectroscopy, mass spectrometry, X‐ray diffraction analysis, and density functional theory (DFT) calculations. The experimental and computational results suggest that the ortho‐substitution of the aryl groups is necessary for the formation of terminal borylene complexes.
Dibortetraiodid (B\(_2\)I\(_4\)) ist im Festkörper ein Polymer aus sp3‐hybridisiertem Bor (2020)
Muessig, Jonas H. ; Lisinetskaya, Polina ; Dewhurst, Rian D. ; Bertermann, Rüdiger ; Thaler, Melanie ; Mitric, Roland ; Braunschweig, Holger
Anhand der ersten Festkörperstrukturen von Dibortetraiodid (B\(_2\)I\(_4\)) wird gezeigt, dass dieses nicht, wie lange angenommen, analog zu den leichteren Dibortetrahalogeniden B\(_2\)F\(_4\), B\(_2\)Cl\(_4\) und B\(_2\)Br\(_4\) in allen Aggregatzuständen in Form diskreter Moleküle mit planaren, dreifach koordinierten Boratomen vorliegt. Röntgenstrukturanalysen, Festkörper‐NMR‐ und IR‐Messungen zeigen, dass B\(_2\)I\(_4\) im Festkörper in zwei polymeren Konformeren vorkommt, die tetraedrisch koordinierte Boratome enthalten. Anhand von DFT‐Rechnungen werden die IR‐Spektren in Lösung und im Festkörper simuliert und mit den experimentellen Daten verglichen.
Toward Transition‐Metal‐Templated Construction of Arylated B\(_{4}\) Chains by Dihydroborane Dehydrocoupling (2019)
Lenczyk, Carsten ; Roy, Dipak Kumar ; Oberdorf, Kai ; Nitsch, Jörn ; Dewhurst, Rian D. ; Radacki, Krzysztof ; Halet, Jean-François ; Marder, Todd B. ; Bickelhaupt, Matthias ; Braunschweig, Holger
The reactivity of a diruthenium tetrahydride complex towards three selected dihydroboranes was investigated. The use of [DurBH\(_{2}\)] (Dur=2,3,5,6‐Me\(_{4}\)C\(_{6}\)H) and [(Me\(_{3}\)Si)\(_{2}\)NBH\(_{2}\)] led to the formation of bridging borylene complexes of the form [(Cp\(^{*}\)RuH)\(_{2}\)BR] (Cp\(^{*}\)=C\(_{5}\)Me\(_{5}\); 1 a: R=Dur; 1 b: R=N(SiMe\(_{3}\))\(_{2}\)) through oxidative addition of the B−H bonds with concomitant hydrogen liberation. Employing the more electron‐deficient dihydroborane [3,5‐(CF\(_{3}\))\(_{2}\)‐C\(_{6}\)H\(_{3}\)BH\(_{2}\)] led to the formation of an anionic complex bearing a tetraarylated chain of four boron atoms, namely Li(THF)\(_{4}\)[(Cp\(^{*}\)Ru)\(_{2}\)B\(_{4}\)H\(_{5}\)(3,5‐(CF\(_{3}\))\(_{2}\)C\(_{6}\)H\(_{3}\))\(_{4}\)] (4), through an unusual, incomplete threefold dehydrocoupling process. A comparative theoretical investigation of the bonding in a simplified model of 4 and the analogous complex nido‐[1,2(Cp\(^{*}\)Ru)\(_{2}\)(μ‐H)B\(_{4}\)H\(_{9}\)] (I) indicates that there appear to be no classical σ‐bonds between the boron atoms in complex I, whereas in the case of 4 the B\(_{4}\) chain better resembles a network of three B−B σ bonds, the central bond being significantly weaker than the other two.
\(\pi\)‐Complexes of Diborynes with Main Group Atoms (2020)
Ewing, William C. ; Dellermann, Theresa ; Angel Wong, Y. T. ; Mattock, James D. ; Vargas, Alfredo ; Bryce, David L. ; Dewhurst, Rian D. ; Braunschweig, Holger
We present herein an in‐depth study of complexes in which a molecule containing a boron‐boron triple bond is bound to tellurate cations. The analysis allows the description of these salts as true π complexes between the B−B triple bond and the tellurium center. These complexes thus extend the well‐known Dewar‐Chatt‐Duncanson model of bonding to compounds made up solely of p block elements. Structural, spectroscopic and computational evidence is offered to argue that a set of recently reported heterocycles consisting of phenyltellurium cations complexed to diborynes bear all the hallmarks of \(\pi\)‐complexes in the \(\pi\)‐complex/metallacycle continuum envisioned by Joseph Chatt. Described as such, these compounds are unique in representing the extreme of a metal‐free continuum with conventional unsaturated three‐membered rings (cyclopropenes, azirenes, borirenes) occupying the opposite end.
Mild synthesis of diboryldiborenes by diboration of B–B triple bonds (2019)
Brückner, Tobias ; Dewhurst, Rian D. ; Dellermann, Theresa ; Müller, Marcel ; Braunschweig, Holger
A set of diboryldiborenes are prepared by the mild, catalyst-free, room-temperature diboration of the B–B triple bonds of doubly base-stabilized diborynes. Two of the product diboryldiborenes are found to be air- and water-stable in the solid state, an effect that is attributed to their high crystallinity and extreme insolubility in a wide range of solvents.
CO\(_2\) Binding and Splitting by Boron–Boron Multiple Bonds (2018)
Stoy, Andreas ; Böhnke, Julian ; Jiménez-Halla, J. Oscar C. ; Dewhurst, Rian D. ; Thiess, Torsten ; Braunschweig, Holger
CO\(_2\) is found to undergo room-temperature, ambient- pressure reactions with two species containing boron-boron multiple bonds, leading to incorporation of either one or two CO\(_2\) molecules. In one case, a thermally-unstable intermediate was structurally characterized, indicating the operation of an initial 2+2 cycloaddition mechanism in the reaction.
Brothers from Another Mother: a Borylene and its Dimer are Non-Interconvertible but Connected through Reactivity (2018)
Auerhammer, Dominic ; Arrowsmith, Merle ; Böhnke, Julian ; Braunschweig, Holger ; Dewhurst, Rian D. ; Kupfer, Thomas
The self-stabilizing, tetrameric cyanoborylene [(cAAC)B(CN)]4 (I, cAAC = 1-(2,6-diisopropylphenyl)-3,3,5,5-tetramethylpyrrolidin-2-ylidene) and its diborene relative, [(cAAC)(CN)B=B(CN)(cAAC)] (II), both react with disulfides and diselenides to yield the corresponding cAAC-supported cyanoboron bis(chalcogenides). Furthermore, reactions of I or II with elemental sulfur and selenium in various stoichiometries provided access to a variety of cAAC- stabilized cyanoboron-chalcogen heterocycles, including a unique dithiaborirane, a diboraselenirane, 1,3-dichalcogena-2,4-diboretanes, 1,3,4-trichalcogena- 2,5-diborolanes and a rare six-membered 1,2,4,5-tetrathia-3,6-diborinane. Stepwise addition reactions and solution stability studies provided insights into the mechanism of these reactions and the subtle differences in reactivity observed between I and II.
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