Mihails Arhangelskis (@marhangelskis.bsky.social)

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....

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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... https://pubs.acs.org/doi/full/10.1021/jacs.5c16985