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 0000-0002-8635-8390 About 18 months ago, there was much discussionon this blog about a system reported by Bob Pascal and co-workers containing a short H…H contact of ~1.5. In this system, the hydrogens were both attached to Si as Si-H…H-Si...
 0000-0002-8635-8390 The iron complex shown below forms the basis for many catalysts. With iron, the catalytic behaviour very much depends on the spin-state of the molecule, which for the below can be either high (hextet) or medium (quartet) spin,...
 0000-0002-8635-8390 In an earlier post, I lamented the modern difficulties in running old instances of Jmol, an example of an application program written in the Java programming language. When I wrote that, I had quite forgotten a treasure trove...

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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...