Research Highlights in 2020

An electrosynthetic coupling of olefins with ketones provides an alternative approach to synthesize tertiary alcohols traditionally prepared through Grignard addition to ketones, providing a forward path for an unusual disconnection.

Isotopic fractionation of mercury in fish and amphipods reveals that, after release into the atmosphere by human activities, it can reach species in the deep ocean trenches — some of the purest ecosystems.

X-ray crystal structures of transient intermediates obtained during reactions can provide direct evidence of reaction mechanisms and potentially information on structure–reactivity relationships.

Electrolyte cations exert different effects that can enhance the rate and selectivity of electrocatalytic CO reduction.

Self-organization of water molecules around solute ions can affect how they permeate through nanoporous liquid-crystalline membranes.

A predictive model of an unusual hyperpositive, enantiodivergent non-linear effect holds wider implications for asymmetric catalysis.

Silicon and germanium are predicted to form stable planar pentacoordinate species when inside a ring of five donor atoms.

Using a small organic cage structure as a node has enabled the preparation of a new 3D covalent organic framework.

Exact solution to the Schrödinger equation for multiple electron systems typically comes at high computational cost. PauliNet uses deep learning quantum Monte Carlo to find multidimensional wavefunctions that describe molecules with up to 30 electrons.

First-row transition metal stannyls feature an unusual combination of M–Sn bonding and a high-spin ground state.

Single-molecule conductance measurements enable different conformers of cyclohexane to be observed at room temperature.

Spectroscopy reveals the speciation of a merocyanine photoacid that serves as a light-sensitive pH switch.

The formation of nanobubbles can limit the efficiency of nanoelectrodes. Molecular simulations can provide important physical insights on the nanobubble nucleation process that results in the current insensitivity to applied potential.

Two templates can stack together to enable the formation of a large macrocycle, providing they bind cooperatively to the target. The approach may enable the synthesis of very large macrocycles using relatively simple templates.

The fast and non-adiabatic nature of photoinduced isomerization reactions makes it difficult to pin down their mechanisms. Time-resolved photoelectron spectroscopy using high energy photons and simulations can elucidate the mechanism of the ultrafast ring opening of thiophenone molecules in the gas phase.

A new diradical features two three-electron sigma interactions between pairs of Se atoms.

Vibronic coherences can guide a synthetic control of the lifetime of the excited states in iron(ii)-based complexes.

Experimental models show that through-space effects dominate over through-bond effects when considering the influence of so-called electron-withdrawing or electron-donating substituents on molecular conformation and reactivity.

Abiotic sources of H₂ in the lithosphere outweigh the sinks, with the balance potentially being available to a large microbial community.

Although they are generally poor coupling agents under palladium catalysis, germanes are easily cross-coupled under gold catalysis, enabling a new orthogonal cross-coupling reaction.