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0000-0002-8635-8390 I previously used data mining of crystal structures to explore the directing influence of substituents on aromatic and heteroatomatic rings. Here I explore, quite literally, a different angle to the hydrogen bonding interactions between...
0000-0002-8635-8390 This is a follow-up to the post on exploring the directing influence of (electron donating) substituents on benzene with the focus on heteroaromatic rings such indoles, pyrroles and group 16 analogues (furans, thiophenes etc). The search...
0000-0002-8635-8390In this post, I pondered upon the C=O infra-red spectroscopicproperties of esters, and showed three possible electronic influences: The red (and blue) arrows imply the C-O bond might shorten and the C=O bond would lengthen; the green the...

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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...