Role of non-covalent interactions in the supramolecular architectures of mercury(ii) diphenyldithiophosphates: An experimental and theoretical investigation

Abstract

The H-bond, spodium bond and CH⋯π interactions playing an important role in the supramolecular organization of two mercury(ii) diphenyldithiophosphate complexes have been discussed.

Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function

“…In this context, the nature of SpB’s is markedly different from coordination and (pseudo)­coordination bonds, both in strength and directionality (see Figure b) . Although this interaction is on its mere naissance, it has achieved a rapid recognition among the scientific community, owing to the number of theoretical and experimental works published to date. − Herein, we report first-time evidence of the existence of Zn SpB’s in biological systems through an inspection of the PDB combined with theoretical calculations (RI-MP2/def2-TZVP level of theory). Concretely, we carried out a PDB survey to find tetrahedral Zn 2+ centers involved in Sp-bonding interactions.…”

Reactivity and Selectivity of the Diels–Alder Reaction of Anthracene in [Pd6L4]12+ Supramolecular Cages: A Computational Study

“…First, computations indicate that the encapsulation of substrate 1a with C1 is more favorable than the encapsulation of substrate 1b with C1 , as the former has a larger binding energy (−272.9 kcal/mol) than the latter (−56.7 kcal/mol, see Table S2 in the SI). The large binding energies evidence the strong noncovalent interactions between the hosts and guests. − When both of the guest molecules are encapsulated into the cage, it is exergonic by 63.0 kcal/mol to generate the adduct complex 5@C1 (Figure and Table S2). From 5@C1 , it undergoes isomerization to form 2@C1 , which is endergonic by 9.6 kcal/mol, followed by the 9,10-addition via transition state 3-ts@C1 to generate the mr-selective product 4@C1 (Figure ).…”

pH‐getriggerte Rückgewinnung von photokatalytischen Partikeln aus organischen Polymeren zur Herstellung hochwertiger Verbindungen und verbesserter Recyclingfähigkeit

“…Unter den vorliegenden Reaktionsbedingungen bei einem pH‐Wert von 4.0 liegen die beiden vorherrschenden Spezies HCrO 4 − und Cr 2 O 7 2− in Form von Anionen vor, die eine hohe Affinität zur kationischen photokatalytischen Hülle von NP‐BT‐PDPAH + aufweisen. In der Tat sind Ionen‐Ionen‐Wechselwirkungen die stärkste nicht‐kovalente Bindung in der Chemie [46–48] . Diese Anziehungskraft des kationischen NP‐BT‐PDPAH + auf die anionischen Substrate HCrO 4 − und Cr 2 O 7 2− fördert die Substratdiffusion und führt zu einer erhöhten Effizienz.…”