Posts Tagged ‘Implicit solvation’

An Ambimodal Trispericyclic Transition State: the effect of solvation?

Thursday, May 2nd, 2019

Ken Houk’s group has recently published this study of cycloaddition reactions, using a combination of classical transition state location followed by molecular dynamics trajectory calculations,[cite]10.1021/jacs.8b12674[/cite] and to which Steve Bachrach’s blog alerted me. The reaction struck me as being quite polar (with cyano groups) and so I took a look at the article to see what both the original[cite]10.1021/jo00042a039[/cite] experimental conditions were and how the new simulations compared. The reaction itself is shown below.