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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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In his famous lecture in 1959, C. P. Snow wrote about the breakdown in communications between the “two cultures” of modern society — the sciences and the humanities (arts). That was then. This is now, and the occasion of my visit to a spectacular “city of arts and sciences complex” in Europe.

Chemical ITInteresting Chemistry3D GraphicsAntimalarialAntimalarial Pharmaceutical MoleculeChemical Sciences
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In 1986 or so, molecular modelling came of age. Richard Counts, who ran an organisation called QCPE (here I had already submitted several of the program codes I had worked on) had a few years before contacted me to ask for my help with his Roadshow.

Chemical ITChemical ShiftsChemistry Department Computer NetworkControllerDirectorChemical Sciences
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Computers and I go back a while (44 years to be precise), and it struck me (with some horror) that I have been around them for ~62% of the modern computing era (Babbage notwithstanding, ~1940 is normally taken as the start of the modern computing era). So indulge me whilst I record this perspective from […]

HypervalencyELFQTAIMChemical Sciences
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A little while ago, I speculated (blogs are good for that sort of thing) about hexavalent carbon, and noted how one often needs to make (retrospectively) obvious connections between two different areas of chemistry. That post has attracted a number of comments in the two years its been up, along the lines: what about carboranes?

DibromoethaneDyotropicIontriplePericyclicTutorial MaterialChemical Sciences
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In the previous post,  I discussed what we could learn from ethane by forcing it into a pericyclic dyotropic rearrangement. We saw how it voraciously scavenged two electrons from the  C-C bond to achieve this. What if we give it more electrons? Thus 1,2-dibromoethane undergoing the same reaction.