Posts Tagged ‘jmol’

Does combining molecules with augmented reality have a future?

Monday, March 28th, 2016
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Augmented reality, a superset if you like of virtual reality (VR), has really been hitting the headlines recently. Like 3D TV, its been a long time coming! Since ~1994 or earlier, there have been explorations of how molecular models can be transferred from actual reality to virtual reality using conventional computers (as opposed to highly specialised ones). It was around then that a combination of software (Rasmol) and hardware (Silicon Graphics, and then soon after standard personal computers with standard graphics cards) became capable of such manipulations. VRML (virtual reality modelling language) also proved something of a false start So have things changed?

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WebCite and Jmol

Sunday, April 18th, 2010
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Since I have gotten into the habit of quoting some of my posts in other contexts, I have started to also archive them using WebCite. One can quote the resulting archive as:

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A Disrotatory 4n+2 electron anti-aromatic Möbius transition state for a thermal electrocyclic reaction.

Thursday, April 2nd, 2009
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Mauksch and Tsogoeva have recently published an article illustrating how a thermal electrocyclic reaction can proceed with distoratory ring closure, whilst simultaneously also exhibiting 4n electron Möbius-aromatic character (DOI 10.1002/anie.200806009). Why is this remarkable? Because the simple Woodward-Hoffmann rules state that a disrotatory thermal electrocyclic reaction should proceed via a Hückel-aromatic 4n+2 electron transition state. Famously, Woodward and Hoffmann stated there were no exceptions to this rule. Yet here we apparently have one! So what is the more fundamental? The disrotatory character, or the 4n/Möbius character in the example above? Mauksch and Tsogoeva are in no doubt; it is the former that gives, and the latter is correct.

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Jmol and WordPress: Loading 3D molecular models, molecular isosurfaces and molecular vibrations into a blog

Saturday, April 12th, 2008