000132306 001__ 132306 000132306 005__ 20240301161208.0 000132306 0247_ $$2doi$$a10.1039/d3cp05798d 000132306 0248_ $$2sideral$$a137434 000132306 037__ $$aART-2024-137434 000132306 041__ $$aeng 000132306 100__ $$aVelasquez, Juan D. 000132306 245__ $$aAzido-mediated intermolecular interactions of transition metal complexes 000132306 260__ $$c2024 000132306 5060_ $$aAccess copy available to the general public$$fUnrestricted 000132306 5203_ $$aThe 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. 000132306 536__ $$9info:eu-repo/grantAgreement/ES/AEI/MDM-2017-0767$$9info:eu-repo/grantAgreement/ES/DGA/E07-23R$$9info:eu-repo/grantAgreement/EC/H2020/730897 /EU/Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing/HPC-EUROPA3$$9This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 730897 -HPC-EUROPA3$$9info:eu-repo/grantAgreement/ES/MICINN/RYC-2017-22853$$9info:eu-repo/grantAgreement/ES/MINECO/PGC2018-093863-B-C21$$9info:eu-repo/grantAgreement/ES/MINECO/PID2019-109119GA-I00 000132306 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc$$uhttp://creativecommons.org/licenses/by-nc/3.0/es/ 000132306 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000132306 700__ $$aEcheverría, Jorge$$uUniversidad de Zaragoza 000132306 700__ $$aGuerra, Célia Fonseca 000132306 700__ $$aAlvarez, Santiago 000132306 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica 000132306 773__ $$g26, 8 (2024), 6683-6695$$pPhys. chem. chem. phys.$$tPhysical chemistry chemical physics$$x1463-9076 000132306 8564_ $$s1572327$$uhttps://zaguan.unizar.es/record/132306/files/texto_completo.pdf$$yVersión publicada 000132306 8564_ $$s2830661$$uhttps://zaguan.unizar.es/record/132306/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000132306 909CO $$ooai:zaguan.unizar.es:132306$$particulos$$pdriver 000132306 951__ $$a2024-03-01-14:54:30 000132306 980__ $$aARTICLE