In my experience, most computational chemists only know a handful of basic Bash commands, which is a shame because Bash is incredibly powerful. Although I'm far from an expert, here are a few commands I frequently find myself using: 1. sed For Find-and-Replace. $ sed -i “s/b3lyp/m062x/” *.gjf If you want to resubmit a bunch of transition states at a different level of theory, don't use a complex package like cctk!

This thesis, from Christian Sailer at Ludwig Maximilian University in Munich, is one of the most exciting studies I’ve read this year. Sailer and coworkers are able to generate benzhydryl carbocations from photolysis of the corresponding phosphonium salts, and can monitor their formation and lifetime via femtosecond transient absorption spectroscopy.

I have long been fascinated by polymers of either carbon dioxide, ^† or carbon monoxide, or combinations of both. One such molecule, referred to as dioxane tetraketone when it was featured on the ACS molecule-of-the-week site and also known as the anhydride of oxalic acid, or more formally 1,4-dioxane-2,3,5,6-tetraone, has been speculated upon for more than a century.[cite]10.1002/cber.19080410335[/cite] The history of chemistry

Now that our lab’s site-selective glycosylation has been published, I wanted to share some reflections from the computational portion of the work. As one might expect, finding transition states for these large and flexible catalysts was a substantial challenge.

Minds (and memories) can work in wonderful ways. In 1987[cite]10.1021/jo00389a050[/cite] we were looking at the properties of “stable” tetrahedral intermediates formed in carbonyl group reactions. The reaction involved adding phenylhydroxylamine to acetyl cyanide.

Previously, I explored the unusual structure of a molecule with a hydrogen bonded interaction between a phenol and a pyridine. The crystal structure name was RAKQOJ and it had been reported as having almost symmetrical N…H…O hydrogen bonds. This feature had been determined using neutron diffraction crystallography, which is thought very reliable at determining proton positions.

Proton transfers are amongst the most common of all chemical reactions.

The previous examples of four atom systems displaying two layers of aromaticity illustrated how 4 (B ₄ ), 8 (C ₄ ) and 12 (N ₄ ) valence electrons were partitioned into 4n+2 manifolds (respectively 2+2, 6+2 and 6+6). The triplet state molecule B ₂ C ₂ with 6 electrons partitioned into 2π and 4σ electrons, with the latter following Baird’s aromaticity

In my previous post on the topic, I introduced the concept that data can come in several forms, most commonly as “raw” or primary data and as a “processed” version of this data that has added value. In crystallography, the chemist is interested in this processed version, carried by a CIF file.

The meeting covered the scientific life of Professor Sir Geoffrey Wilkinson from the perspective of collaborators, friends and family and celebrated three anniversaries, the centenary of his birth (2021), the half-century anniversary of the Nobel prize (2023) and 70 years almost to the day (1 April) since the publication of the seminal article on Ferrocene (2022).[cite]10.1021/ja01128a527[/cite] The meeting was organised as “inverse hybrid”