Azido-mediated intermolecular interactions of transition metal complexes
Velasquez, Juan D. ; Echeverría, Jorge (Universidad de Zaragoza) ; Guerra, Célia Fonseca ; Alvarez, Santiago
Resumen: The coordinated azido ligand has a variety of ways to establish intermolecular contacts whose nature is computationally analysed in this work on dimers of the [N3–Hg(CF3)] complex with different interactions involving only N⋯N contacts, or with an additional Hg⋯N contact. The applied tools include the molecular electrostatic map of the monomer, an energy decomposition analysis (EDA), a topological AIM analysis of the electron density and the study of NCI (non-covalent interactions) isosurfaces. The interactions between two azido ligands are found to be weakly stabilizing (by 0.2 to 2.7 kcal mol−1), topology-dependent and require dispersion forces to complement orbital and electrostatic stabilization. Those interactions are supplemented by the formation of simultaneous Hg⋯N secondary interactions by about −1 kcal mol−1, and by the ability of the monomer to simultaneously interact with several neighbours in the crystal structure.
Idioma: Inglés
DOI: 10.1039/d3cp05798d
Año: 2024
Publicado en: Physical chemistry chemical physics 26, 8 (2024), 6683-6695
ISSN: 1463-9076
Financiación: info:eu-repo/grantAgreement/ES/AEI/MDM-2017-0767
Financiación: info:eu-repo/grantAgreement/ES/DGA/E07-23R
Financiación: info:eu-repo/grantAgreement/EC/H2020/730897 /EU/Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing/HPC-EUROPA3
Financiación: info:eu-repo/grantAgreement/ES/MICINN/RYC-2017-22853
Financiación: info:eu-repo/grantAgreement/ES/MINECO/PGC2018-093863-B-C21
Financiación: info:eu-repo/grantAgreement/ES/MINECO/PID2019-109119GA-I00
Tipo y forma: Article (Published version)
Área (Departamento): Área Química Inorgánica (Dpto. Química Inorgánica)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes.
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Idioma: Inglés
DOI: 10.1039/d3cp05798d
Año: 2024
Publicado en: Physical chemistry chemical physics 26, 8 (2024), 6683-6695
ISSN: 1463-9076
Financiación: info:eu-repo/grantAgreement/ES/AEI/MDM-2017-0767
Financiación: info:eu-repo/grantAgreement/ES/DGA/E07-23R
Financiación: info:eu-repo/grantAgreement/EC/H2020/730897 /EU/Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing/HPC-EUROPA3
Financiación: info:eu-repo/grantAgreement/ES/MICINN/RYC-2017-22853
Financiación: info:eu-repo/grantAgreement/ES/MINECO/PGC2018-093863-B-C21
Financiación: info:eu-repo/grantAgreement/ES/MINECO/PID2019-109119GA-I00
Tipo y forma: Article (Published version)
Área (Departamento): Área Química Inorgánica (Dpto. Química Inorgánica)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes. Exportado de SIDERAL (2024-03-01-14:54:30)
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Record created 2024-03-01, last modified 2024-03-01