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

ABSTRACT: 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.

SUBMITTER: Alkorta I 

PROVIDER: S-EPMC12583244 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature