Spying on the boron-boron triple bond using spin-spin coupling measured from 11B solid-state NMR spectroscopy.

Spying on the boron–boron triple bond using spin–spin coupling measured from 11B solid-state NMR spectroscopy† †Electronic supplementary information (ESI) available: Experimental and computational details. See DOI: 10.1039/c5sc00644a Click here for additional data file.

Calculated NMR Parameters (Chemical Shifts and Coupling Constants) of Cyclic C4H2 and C4H4 Molecules Containing Carbene Centers, and of Some of their Boron Analoga, Using Density Functional Theory (DFT)

Singlet state structures of small, cyclic hydrocarbons which can result from the addition of molecular dicarbon (C2) to ethyne (HC≡CH) or ethene (H2C=CH2) have been calculated (B3LYP/6311+G(d,p) level of theory), and were found to contain carbene centres. Some structures of analogous boranes (replacement of the carbene centers by BH fragments) were also calculated. The computation of NMR parame...

Boron Sites in Borosilicate Zeolites at Various Stages of Hydration Studied by Solid State NMR Spectroscopy

Borosilicate zeolites have recently been studied in many aspects because they are useful in substitution of framework metal ions (to Al or Ga) and in catalyzing chemical reactions that use relatively weak acid strength. Boron shows a great extent of flexibility in coordination conversion between trigonal boron, B[3], and tetrahedral boron, B[4]. Such conversion takes place in the framework of b...

Indirect Nuclear Spin-Spin Coupling Constants

Indirect nuclear spin-spin coupling constants J(11B,1H) and J(11B, 11B) in neutral and anionic boron hydrides 1 – 17, calculated at the B3LYP/6-311+G(d,p) level of theory, are in good agreement with experimental data if available. This is shown for [BH4]− (1), B2H6 (2), B4H10 (3), B5H9 (4), or [B2H7]− (12). The calculations can be used to obtain values for those coupling constants for which exp...

Hyperconjugation in Trialkylboranes Shown by Indirect Nuclear Spin-Spin Coupling Constants. Experimental Data and Density Functional Theory (DFT) Calculations

Trimethylborane (1), triethylborane (2), 1,3-dimethyl-1-boracyclopentane (3), 1-methyl-1boracyclohexane (4), 9-methyland 9-ethyl-9-borabicyclo[3.1.1]nonane [5(Me) and 5(Et)], and 1boraadamantane (6) were studied by 11B and 13C NMR spectroscopy with respect to coupling constants 1J(13C,11B) and 1J(13C,13C). Results of DFT calculations at the B3LYP/6-311+g(d,p) level of theory show satisfactory a...