Simulating the Favorable Aggregation of Monolacunary Keggin Anions

Abstract

We here present a series of classical molecular dynamics simulations (MD)

Beyond Charge Balance: Counter‐Cations in Polyoxometalate Chemistry

“…Information on dynamic processes of POM-cation interactions can be accessed by classical and ab initio molecular dynamics (MD) simulations. [55][56][57][58] For example, MD was used in conjunction with the above-mentioned microscopy study, and both independently showed formation of POM-pairs linked by Na + , also consistent with the solid-state structure. [51] In summary, the combination of experiment and theory can potentially provide powerful and accurate information about POM-cation interactions in solution, guiding future developments of new POM architectures and superstructures.…”

“…Thereby, experimentally accessible data such as vibrational or electronic absorption properties can be calculated from first principles, and characteristic features of the POM–cation interactions can be identified. Information on dynamic processes of POM–cation interactions can be accessed by classical and ab initio molecular dynamics (MD) simulations . For example, MD was used in conjunction with the above‐mentioned microscopy study, and both independently showed formation of POM‐pairs linked by Na + , also consistent with the solid‐state structure .…”

Exploring the self-assembly of dumbbell-shaped polyoxometalate hybrids, from molecular building units to nanostructured soft materials

“…We also show that these supramolecular systems are prone to aggregation according to the solvent composition and demonstrate that the difference in the nature of the POM, the charge of the metal linker or the solvent composition considerably affects the supramolecular organization, which in some cases lead to the formation of molecular gels retaining the initial nanostructuration. Since in previous studies some of us and other authors have shown that molecular dynamics (MD) simulations provided unique insight into the origin of POMs/counter-cation interactions, [27][28][29][30][31][32] we show here that the solvent plays a key role by modulating ionpairing and thus self-assembly.…”

Jenseits von Ladungsausgleich: Gegenkationen in der Polyoxometallat‐Chemie

“…Dadurch können experimentell beobachtbare Daten wie Schwingungs‐ und elektronische Absorptionsspektren basierend auf Ab‐initio‐Methoden berechnet und charakteristische Eigenschaften der POM‐Kation‐Wechselwirkungen identifiziert werden. Informationen über dynamische Prozesse der POM‐Kation‐Wechselwirkungen können zudem durch klassische und Ab‐initio‐Moleküldynamik(MD)‐Simulationen zugänglich gemacht werden . So wurde z.…”

“…Informationen über dynamische Prozesse der POM-Kation-Wechselwirkungen kçnnen zudem durch klassische und Ab-initio-Moleküldynamik(MD)-Simulationen zugänglich gemacht werden. [55][56][57][58] So wurde z. B. MD zusammen mit der oben beschriebenen Mikroskopiestudie genutzt, um unabhängig voneinander die Bildung von Na + -verknüpften POM-Paaren nachzuweisen, was auch konsistent mit der beobachteten Festkçrperstruktur war.…”