107134-82-7Relevant academic research and scientific papers
Theory and practice: Bulk synthesis of C3B and its H2- and Li-storage capacity
King, Timothy C.,Matthews, Peter D.,Glass, Hugh,Cormack, Jonathan A.,Holgado, Juan Pedro,Leskes, Michal,Griffin, John M.,Scherman, Oren A.,Barker, Paul D.,Grey, Clare P.,Dutton, Sian E.,Lambert, Richard M.,Tustin, Gary,Alavi, Ali,Wright, Dominic S.
, p. 5919 - 5923 (2015)
Previous theoretical studies of C3B have suggested that boron-doped graphite is a promising H2- and Li-storage material, with large maximum capacities. These characteristics could lead to exciting applications as a lightweight H
Multiply borylated arenes: X-ray crystal structure analyses and quantum chemical calculations
Haberecht, Monika C.,Heilmann, Julia B.,Haghiri, Alireza,Bolte, Michael,Bats, Jan W.,Lerner, Hans-Wolfram,Holthausen, Max C.,Wagner, Matthias
, p. 904 - 913 (2008/10/09)
Optimised synthesis procedures and results of X-ray single crystal structure analyses for 4-(dibromoboryl)toluene, 1,3-bis(dibromoboryl)benzene, 1,4-bis(dibromoboryl)benzene, and 1,3,5-tris(dibromoboryl)benzene are reported. These compounds have also been studied by Hartree-Fock (HF), density functional theory (DFT), and Moller-Plesset second-order perturbation (MP2) methods in combination with the polarized double-ζ valence (SVP) and polarized triple-ζ valence (TZVP) basis sets of Ahlrichs and coworkers. A comparison of the quantum chemical results for optimised geometries and computed NMR chemical shifts with experiment is presented to test the quality of the various methods for this class of compounds. All DFT methods tested yield optimised geometries within the experimental error bars of 3σ for bond lengths, whereas larger deviations among the methods are observed for computed NMR chemical shifts. This calibration recommends the B3LYP/SVP combination as a reliable and computationally efficient level of theory to assess the structures and absolute and relative 1H-, 13C- and 11B NMR shift values of borylated aromatic compounds in future investigations.
Borylation of Arylsilanes, II. - Synthesis and Reactions of Silylated Dihalogenphenylboranes
Kaufmann, Dieter
, p. 901 - 906 (2007/10/02)
Upon treatment with trihaloboranes 4a and 4b the bissilylated benzenes 1, 2, and 3 yield the silylated dihalogenphenylboranes 5a-7b under substitution of one silyl group only.The corresponding difluoroboranes 5c-7c are easily accessible by a new fluorination method under mild reaction conditions by treating the dichloroboranes with lithium fluoride in ether.Upon heating with excess 4 the exchange of the second silyl group occurs, too, yielding the position-isomeric diborylbenzenes 9, 10, and 11.The bromination of the silylated dichlorophenylboranes 5a-7a proceeds with high regioselectivity under desilylation yielding 12, 13, and 14.The dimethoxyboranes 15, 16, and 17, synthesized by methanolysis of the corresponding dichloroboranes, can be coupled with bromobenzene under palladium(0) catalysis to yield the position-isomeric silylated biphenyls 18, 19, and 20.
Darstellung von Arylhalogenboranen
Haubold, Wolfgang,Herdtle, Joerg,Gollinger, Walter,Einholz, Wolfgang
, p. 1 - 8 (2007/10/02)
In a ligand-exchange reaction between aryltrimethylsilanes, (ArSiMe3) and halogenboranes, (BX3 or ArBX2), arylhalogenboranes (ArBX2, ArAr'BX or Ar2BX) and halogentrimethylsilane are formed.This transfer of substituted aromatic groups from a silicon to a boron atom is an efficient synthetic pathway for the preparation of the corresponding arylhalogenboranes and diarylhalogenboranes with different aryl groups.Physical properties and spectroscopical data of the new arylhalogenboranes are given.
