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 0000-0002-8635-8390 A recent article reports, amongst other topics, a computationally modelled reaction involving the capture of molecular hydrogen using a substituted borane (X=N, Y=C). The mechanism involves an initial equilibrium between React...
 0000-0002-8635-8390 Early in 2011, I wrote about how the diatomic molecule Be2 might be persuaded to improve upon its normal unbound state (bond order~zero) by a double electronic excitation to a strongly bound species. I yesterday updated this post...
 0000-0002-8635-8390 The chemical bond zoo is relatively small (the bond being a somewhat fuzzy concept, I am not sure there is an actual count of occupants). So when two new candidates come along, it is worth taking notice.I have previously noted...

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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...