I have mentioned
Lewis a number of times in these posts; his suggestion of the shared electron covalent bond still underpins much chemical thinking. Take for example mechanistic speculations on the course of a reaction, a very common indulgence in almost all articles reporting such, and largely based on informed arrow pushing
. This process is bound to follow the rules of reasonable Lewis structures for any putative intermediates. Here, I suggest that we are now firmly in an era where such speculations must of necessity be backed up by quantum mechanical estimates of the energies and structures. I would propose that journals routinely encourage referees to insist on such (additional) checks. Let me give one specific example of the need to do this (part of a follow up to an earlier article I blogged on
previously).
Posts Tagged ‘blog server’
Computational “reality checks” for mechanistic speculations.
Thursday, September 1st, 2011Tags: 3-dimethylcyclobutadiene, blog server, calixarene, chemical thinking, energy, free energy, Lewis, pericyclic, Petit, photolysis., square Me, suitable metal
Posted in Interesting chemistry | 2 Comments »
