Posts Tagged ‘free energy activation barrier’

Harnessing FAIR data: A suggested useful persistent identifier (PID) for quantum chemical calculations.

Tuesday, August 7th, 2018
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Harnessing FAIR data is an event being held in London on September 3rd; no doubt most speakers will espouse its virtues and speculate about how to realize its potential. Admirable aspirations indeed, but capturing hearts and minds also needs lots of real life applications! Whilst assembling a forthcoming post on this blog, I realized I might have one nice application which also pushes the envelope a bit further, in a manner that I describe below.

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The first curly arrows. The dénouement.

Monday, July 23rd, 2012
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Recollect, Robinson was trying to explain why the nitroso group appears to be an o/p director of aromatic electrophilic substitution. Using σ/π orthogonality, I suggested that the (first ever) curly arrows as he drew them could not be the complete story, and that a transition state analysis would be needed. Here it is. 

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