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)