On the predictions of the 11B solid state NMR parameters

Highlights: • Solid-phase structures and NMR spectra of boron-containing compounds investigated. • The accuracy quantified of the prediction scheme for the ¹¹B NMR chemical shifts. • The procedure implemented for the visualization of the ZYZ sequence of rotations. The set of boron containing compounds has been subject to the prediction of the ¹¹B solid state NMR spectral parameters using DFT-GIPAW methods properly treating the solid phase effects. The quantification of the differences between measured and theoretical values has been presented, which is directly applicable in structural studies involving ¹¹B nuclei. In particular, a simple scheme has been proposed, which is expected to provide for an estimate of the ¹¹B chemical shift within ±2.0 ppm from the experimental value. The computer program, INFOR, enabling the visualization of concomitant Euler rotations related to the tensorial transformations has been presented.