Electronic structure of halogen bonds with P, As and Sb acceptors explored in our latest @jacs.acspublications.org
paper! We use experimental charge density analysis to visualize the electron density distributions, as well as to benchmark the accuracy of DFT methods. pubs.acs.org/doi/full/10....
pubs.acs.org
Experimentally Derived Charge Density of Halogen Bonds to Heavy Pnictogens: Revealing Electronic Structure and Validating Density Functional Theory Approaches
We present the combined experimental and computational charge density study of halogen-bonded cocrystals containing highly unusual interactions involving heavy pnictogen acceptors. Multipole refinemen...
