Journal Covers

Computational NMR Spectra of o‐Benzyne and Stable Guests and Their Hemicarceplexes

A new strategy by computational NMR spectroscopy was used to characterize host–guest complexes formed by a variety of 28 guest molecules within hemicarcerand 1. The ¹H NMR chemical shift calculations showed intriguing correlations with the experimental data and shifts reassignments of some NMR signals are proposed. The cover artwork illustrates the vulnerable o‐benzyne species encapsulated and protected by the supramolecular host.

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Four-component relativistic ³¹P NMR calculations for trans-platinum(II) complexes: importance of the solvent and dynamics in spectral simulations

The speciation of trans-platinum complexes in water solution is crucial for understanding their antitumor activity. Using theory to understand 31P NMR spectroscopy of Pt-compounds is a challenging task, where relativity, solvent molecules and dynamics play a major role.

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The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

A connection between changes in the hydrogen-bond strength of A–T/U and the C2 adenine shielding constant is believed to exist. Protonation or deprotonation of substituents on the bases enables the pair to switch between different hydrogen-bond strengths. Computed NMR shielding values probe the presence of an electron-donating or -withdrawing substituent but no correlation was found between the hydrogen-bond strengths and the C2 shielding constant.

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Exploring the Potential Energy Surface of E₂P₄ Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches

A viable alternative sandwich structure is presented, which does not contain any carbon atom. This D_4h-symmetric inverse sandwich instead uses the “carbon-like” phosphorus, which together with heavier elements of Group 13 (E = Al–Tl) forms a stable molecule. Density functional theory computations indicate that the sandwich form is more stable than a D_2d isomer of two perpendicular EP₂ units (except for E=B), and should be formed exothermically from white phosphorus and E₂.

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