Harnessing FAIR data is an event being held in London on September 3rd; no doubt all the speakers will espouse its virtues and speculate about how to realize its potential.♥ Admirable aspirations indeed. 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.
Posts Tagged ‘free energy activation barrier’
Harnessing FAIR data: A suggested useful persistent identifier (PID) for quantum chemical calculations.
Tuesday, August 7th, 2018Tags:Academic publishing, chemical context, Code, data, DataCite, energy, free energy activation barrier, Identifiers, Information, ISO/IEC 11179, ORCiD, quantum chemical calculations, real life applications, Technical communication
Posted in Interesting chemistry | 9 Comments »
The first curly arrows. The dénouement.
Monday, July 23rd, 2012Recollect, 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.
Tags:free energy activation barrier, Historical, σ/π orthogonality, nitrosyl, non-polar media, o/p director, o/p director of aromatic electrophilic substitution, Reaction Mechanism, Tutorial material
Posted in Curly arrows, Interesting chemistry | 8 Comments »