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I have written earlier about the Amsterdam Manifesto. That arose out of a conference on the theme of “beyond the PDF“, with one simple question at its heart: what can be done to liberate data from containers it was not designed to be in? The latest...
These posts contain the computed potential energy surfaces for a fair few “text-book” reactions. Here I chart the course of the cyclopropanation of alkenes using the Simmons-Smith reagent, asprepared from di-iodomethane using zinc metal insertion...
Continuing my hunt, here is a candidate for a strong(est?) halogen bond, this time between Se and I.. The features of interest include: The six-membered ring is in the chair conformation. The (relatively enormous) I…I substituent is axial! It is attached...

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On 8th August this year, I posted on a fascinating article that had just appeared in Science (DOI:10.1126/science.1188002), in which the crystal structure was reported of two small molecules,1,3-dimethyl cyclobutadieneandcarbon dioxide, entrapped together inside...
It is not often that an article on the topic of illusion and deception makes it into a chemical journal. Such is addressed (DOI:10.1002/anie.201102210) in no less an eminent journal than Angew Chemie. The illusion (or deception if you will) actually goes to...
Do you fancy a story going from simplicity to complexity, if not absurdity, in three easy steps? Read on! The following problem appears in one of our (past) examination questions in introductory organic chemistry. From relatively mundane beginnings, one can...

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I was all set to write a review of an interesting study of bowtiene 1: its rearrangement to other C10H6 isomers and its dimerization. But as I was gathering my information, I wanted to prepare the images of the optimized geometries, and so I went to get the...
Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionA short note here mainly to call to the readers attention a fascinating trialogue on the C2 molecule.1Shaik, Danovich, Wu, Su, Rzepa, and Hiberty2 recently...
A short note here mainly to call to the readers attention a fascinating trialogue on the C2 molecule.1 Shaik, Danovich, Wu, Su, Rzepa, and Hiberty2 recently presented a full CI study of C2 and concluded that the molecule contains a quadruple bond (see my previous...