2026-04-14T07:15:41Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1933322025-12-04T21:42:56Zcom_2072_1057col_2072_478917col_2072_478933
RECERCAT
author
Loveday, Oliver
author
Jover Modrego, Jesús
author
Echeverría, Jorge
2023-02-09T12:10:45Z2023-08-01T05:10:26Z2022-08-012023-02-09T12:10:46Z
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.
(c) American Chemical Society , 2022 info:eu-repo/semantics/openAccess
Anions
Transferència de càrrega
Mercuri
Anions
Charge transfer
Mercury
Anion binding based on Hg3 anticrowns as multidentate Lewis acidic hosts
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion