An Empirical Equation to Transform (11)B GIAO-Calculated Absolute Shieldings (σ, ppm) in Chemical Shifts (δ, ppm)

Two empirical equations have been devised to transform absolute shieldings (GIAO) into chemical shifts. Both correlations are excellent, but that based on M06-2X/aug-cc-pVDZ calculations needs a correction term for chlorine-substituted boron compounds with B-Cl bonds. These equations have been tested against a collection of closoboranes, neutrals, and dianionic.