2026-04-18T04:00:10Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1933322025-12-04T21:42:56Zcom_2072_1057col_2072_478917col_2072_478933

Anion binding based on Hg3 anticrowns as multidentate Lewis acidic hosts Loveday, Oliver Jover Modrego, Jesús Echeverría, Jorge Anions Transferència de càrrega Mercuri Anions Charge transfer Mercury We present herein a combined structural and computational analysis of the anion binding capabilities of perfluorinated polymercuramacrocycles . The Cambridge Structural Database (CSD) has been explored to find the coordination preference of these cyclic systems towards specific Lewis bases, both anionic and neutral. Interaction energies with different electron rich species have been computed and further decomposed into chemically meaningful terms by means of energy decomposition analysis. Furthermore, we have investigated, by means of NRT and NBO analyses how the orbitals involved in the interaction are key in determining the final geometry of the adduct. Finally, a generalization of the findings in terms of molecular orbital theory has allowed us to understand the formation of the pseudo-octahedral second coordination sphere in linear Hg(II) complexes. 2023-02-09T12:10:45Z 2023-08-01T05:10:26Z 2022-08-01 2023-02-09T12:10:46Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1021/acs.inorgchem.2c00921 Inorganic Chemistry, 2022, vol. 61, num. 32, p. 12526-12533 https://doi.org/10.1021/acs.inorgchem.2c00921 (c) American Chemical Society , 2022 info:eu-repo/semantics/openAccess American Chemical Society Articles publicats en revistes (Química Inorgànica i Orgànica)