Abstract
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.
Original language | English |
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Pages (from-to) | 6683-6695 |
Number of pages | 13 |
Journal | Physical Chemistry Chemical Physics |
Volume | 26 |
Issue number | 8 |
Early online date | 23 Jan 2024 |
DOIs | |
Publication status | Published - 28 Jan 2024 |
Bibliographical note
Publisher Copyright:© 2024 The Royal Society of Chemistry.
Funding
This work has been supported by the Spanish Ministry of Economy and Competitiveness (PGC2018-093863-B-C21 and PID2019-109119GA-I00), the Spanish Structures of Excellence María de Maeztu program (grant MDM-2017-0767) and the Generalitat de Catalunya—AGAUR (grant 2017-SGR-1289). The allocation of computer time at the CSUC is also acknowledged. J. E. is grateful to the Spanish MICCIN for a Ramón y Cajal research contract (RYC-2017-22853), to Gobierno de Aragón-ESF (Research Group E07_23R) and to the HPC-Europa3 programme (INFRAIA-2016-1-730897) for funding a stay in Amsterdam.
Funders | Funder number |
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MICCIN | RYC-2017-22853, INFRAIA-2016-1-730897 |
California State University Chico | |
Generalitat de Catalunya | |
Agència de Gestió d'Ajuts Universitaris i de Recerca | 2017-SGR-1289 |
Ministerio de Economía y Competitividad | MDM-2017-0767, PGC2018-093863-B-C21, PID2019-109119GA-I00 |