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Over the past nine years the Schreiner group, often in collaboration with the Allen group, have produced some remarkable studies demonstrating the role of tunneling control. (I have made quite a number of posts on this topics.) Tunneling control is a third...
Another prediction made by quantum chemistry has now been confirmed. In 2010, Zhang, Hrovat, and Borden predicted that the degenerate rearrangement of semibullvalene 1 occurs with heavy atom tunneling.1 For example, the computed rate of the rearrangement including...
Bickelhaupt and Houk present a nice review of their separately developed, but conceptually identical model for assessing reactivity.1 Houk termed this the distortion/interaction model,2 while Bickelhaupt named it activation strain.3 The concept is that the...

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The role of dispersion in understanding organic chemistry, both structure and reactivity, is truly coming into prominence (see for example this blog post for a compound whose stability is the result of dispersion). This has been driven in part by new computational...
Over the past nine years the Schreiner group, often in collaboration with the Allen group, have produced some remarkable studies demonstrating the role of tunneling control. (I have made quite a number of posts on this topics.) Tunneling control is a third...
Another prediction made by quantum chemistry has now been confirmed. In 2010, Zhang, Hrovat, and Borden predicted that the degenerate rearrangement of semibullvalene 1 occurs with heavy atom tunneling.1 For example, the computed rate of the rearrangement including...

Latest posts linking here

Schreiner, P. R., J. Am. Chem. Soc. 2017, 139, 15276-15283Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionOver the past nine years the Schreiner group, often in collaboration with the Allen group, have produced some...
Schleif, T.; Mieres-Perez, J.; Henkel, S.; Ertelt, M.; Borden, W. T.; Sander, W., Angew. Chem. Int. Ed. 2017, 56, 10746-10749Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionAnother prediction made by quantum chemistry...
Bickelhaupt, F. M.; Houk, K. N.,  Angew. Chem. Int. Ed. 2017, 56, 10070-10086Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionBickelhaupt and Houk present a nice review of their separately developed, but conceptually...