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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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GeneralArtistChemical DiagramChemistDNA DuplexKimya Bilimleriİngilizce
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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. An un-missable exhibit representing science and life was the 15m high model of DNA.

Chemical ITInteresting Chemistry3D GraphicsAntimalarialAntimalarial Pharmaceutical MoleculeKimya Bilimleriİngilizce
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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. He had started these in the USA as a means of promoting QCPE, which was the then main repository of chemistry codes, and as a means of showing people how to use the codes.

Interesting ChemistryAntarafacialCycloadditionEnergyFernandezKimya Bilimleriİngilizce
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Steve Bachrach has blogged on the reaction shown below. If it were a pericyclic cycloaddition, both new bonds would form simultaneously, as shown with the indicated arrow pushing. Ten electrons would be involved, and in theory, the transition state would have 4n+2 aromaticity.

Chemical ITApple ComputerAppletalkAustraliaChemicalKimya Bilimleriİngilizce
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As a personal retrospective of my use of computers (in chemistry), the Macintosh plays a subtle role. 1985: In the previous part, I noted how the Corvus Concept computer introduced a network hard drive (these still being too expensive for any one individual to afford one); the same principle applied to the 1985 Macintosh but now relating to the remarkable introduction of the laser printer.

Chemical ITChemical ShiftsChemistry Department Computer NetworkControllerDirectorKimya Bilimleriİngilizce
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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 the viewpoint of the computers I have used over this 62% of the computing era.

HypervalencyELFQTAIMKimya Bilimleriİngilizce
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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? So here I have decided to explore that portal into boron chemistry.

DyotropicPericyclicTutorial MaterialKimya Bilimleriİngilizce
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The last two posts have played a game of find the electrons. We saw how the dyotropic rearrangement of ethane borrowed electrons from the C-C bond, and how 1,2,dibromoethane went ionic on us. How about this mixed system, in which a hydrogen and a BH 2 swap their positions? Dyotropic rearrangement involving boron and hydrogen. It is yet again different.

DibromoethaneDyotropicIontriplePericyclicTutorial MaterialKimya Bilimleriİngilizce
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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. Dyotropic rearrangement of 1,2-dibromoethane.