000164106 001__ 164106
000164106 005__ 20251121161351.0
000164106 0247_ $$2doi$$a10.1080/00268976.2025.2569637
000164106 0248_ $$2sideral$$a146222
000164106 037__ $$aART-2025-146222
000164106 041__ $$aeng
000164106 100__ $$aVidal, Lucía$$uUniversidad de Zaragoza
000164106 245__ $$aExploring the interaction of alkali metal cations with the tetramethylborate anion
000164106 260__ $$c2025
000164106 5060_ $$aAccess copy available to the general public$$fUnrestricted
000164106 5203_ $$aUnderstanding the interactions between metallic cations and anions is crucial for elucidating the structure and reactivity of ionic systems. In this work, we investigate the binding modes and energetic characteristics of a series of alkali metal cations (Li+, Na+, K+, Rb+, Cs+) with the tetramethylborate anion using density functional theory. Molecular electrostatic potential analysis reveals three preferential binding regions corresponding to distinct local minima on the tetramethylborate surface. Geometry optimizations and penetration index analysis confirm the formation of ion pairs with site-specific interaction modes: κ¹C, κ²C, and κ¹B. Energy decomposition analysis shows that electrostatics dominates the interaction energy, with polarisation playing a significant secondary role. Correlations between penetration indices and interaction energies provide insight into the nature of cation–anion interactions, including the role of collective stabilisation effects. These findings contribute to a deeper understanding of ion pairing phenomena in organoborate-based systems and the broader field of supramolecular chemistry.
000164106 536__ $$9info:eu-repo/grantAgreement/ES/AEI/PID2022-140244NB-I00$$9info:eu-repo/grantAgreement/ES/MICINN/PID2021-122763NB-I00
000164106 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000164106 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion
000164106 700__ $$aGonzalo, Jorge
000164106 700__ $$aKeshtkar, Noushin
000164106 700__ $$0(orcid)0000-0001-5823-7965$$aPolo, Víctor$$uUniversidad de Zaragoza
000164106 700__ $$0(orcid)0000-0001-6089-6126$$aMunárriz, Julen$$uUniversidad de Zaragoza
000164106 700__ $$aEcheverría, Jorge
000164106 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica
000164106 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física
000164106 773__ $$g(2025), [13 pp.]$$pMol. phys.$$tMOLECULAR PHYSICS$$x0026-8976
000164106 8564_ $$s603250$$uhttps://zaguan.unizar.es/record/164106/files/texto_completo.pdf$$yPostprint
000164106 8564_ $$s1407007$$uhttps://zaguan.unizar.es/record/164106/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint
000164106 909CO $$ooai:zaguan.unizar.es:164106$$particulos$$pdriver
000164106 951__ $$a2025-11-21-14:26:37
000164106 980__ $$aARTICLE