Theoretical study of 11B NMR chemical shifts of prototypical boranes: The case of closo-[B12H12]2-, nest-B11H15, and arachno-B10H16

Abstract

The structural and electronic dependence of the ¹¹B chemical shifts for a series of borane structures, namely, closo-[B₁₂H₁₂]^2-, nest-[B₁₁H₁₅], and arachno-[B₁₀H₁₆] are investigated using density functional theory calculations. Three types of environments are identified for the borane systems, in increasing order of chemical shielding as: B-H < B-H-B < B-B-B. The obtained chemical shifts are in good agreement with the available experimental results and reflect the extent of heterogeneity of the electronic environments present in these chemical systems in terms of symmetry and the number of boron cores. In addition, results of molecular quantum similarity studies using similarity descriptors such as overlap and coulomb indices and Euclidean distances are also reported.