Within quantum chemistry, density functional theory (DFT) is a revolution. This serves as an example of a multitude of other scientific events, supporting the idea that revolutions are always large, ...

Antiaromatic π-conjugated systems provide a powerful framework for understanding ultrafast molecular rearrangements driven by quantum tunnelling over their degenerate double-well potential surfaces. H...

A Flourish data visualization by viejo

Milko van der Boom talks to Chemistry World about dealing with destruction at the Weizmann Institute, saving samples and people coming together

The facile synthesis and spectroscopic identification of previously unreported hexanitrogen C2h-N6 is described, representing experimentally realized neutral molecular nitrogen allotropes beyond N2 th...

First experimental evidence of tunnelling in fluorine pushes the boundary of our understanding of chemical bonding

In July 1925, Werner Heisenberg submitted a paper to Zeitschrift für Physik entitled ‘On quantum-theoretical reinterpretation of kinematic and mechanical relationships’, thus giving birth to quantum m...

This article describes the philosophy behind- and new features in the ORCA quantum chemistry program suite, version 6.0.

The electronic structure of carbenes arises from the occupation of a σ and a π frontier orbital. While parent methylene possesses a triplet ground state (σ1π1), substituents are capable of stabilizing the singlet (σ2π0 or σ0π2) by altering the frontier orbital energies. Here, we reveal that the 1,2[I]-shift isomer of 2-iodopyridine, the N-iodo Hammick intermediate, features a resonance between its carbene σ and N–I bond σ* orbitals, rendering them frontier orbitals. This singlet carbene is efficiently generated via UV photolysis of 2-iodopyridine in solid neon at 4.4 K and reacts with molecular hydrogen − but not deuterium − via N–I bond cleavage enabled by quantum tunnelling. Our findings introduce an unprecedented carbene class, unlocking new opportunities for reactivity and electronic structure explorations.

Instead of treating quantum particles as shape-shifters, we should think in terms of probability distributions

For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...

YouTube video by Napalm Records

Quantum tunneling in degenerate double-well molecular systems has two mutually exclusive observables: the delocalized, coherent energy splitting (ΔE01…

Triplet 1,4-spiro[2.4]heptadiyl (SHD) has been shown experimentally to undergo rapid ring-opening and subsequent 1,2-hydrogen shift upon generation via photolysis of a diazene precursor at cryogenic t...

The chemical bond is the biggest paradigm in chemistry. But at the same time it is notoriously complex to define it. Under the assumption that knowing what we do not know makes better students and lec...