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The synthesis of components of nanostructures (like fullerenes and nanotubes) has dramatically matured over the past few years. I have blogged about nanohoops before, and this post presents the recent work of the Itami group in preparing the nanobelt 1.11The...
Getting the right answer for the right reason how important is this principle when it comes to computational chemistry? Medvedev and co-workers argue that when it comes to DFT, trends in functional development have overlooked this maxim in favor of utility.1...
I have discussed the circulenes in a few previous posts. Depending on their size, they can be bowls, flat disks, or saddles. A computational study of [7]circulene noted that C2 structure is slightly higher in energy than the Cs form,1 though the C2 form is...

Most popular posts

The synthesis of components of nanostructures (like fullerenes and nanotubes) has dramatically matured over the past few years. I have blogged about nanohoops before, and this post presents the recent work of the Itami group in preparing the nanobelt 1.11The...
The Schreiner group has again reported an amazing experimental and computational study demonstrating a fascinating quantum mechanical tunneling effect, this time for the trifluoromethylhydroxycarbene (CF3COH) 2.1 (I have made on a number of posts discussing...
Hypercoordinated carbon has fascinated chemists since the development of the concept of the tetravalent carbon. The advent of superacids has opened up the world of hypercoordinated species and now a crystal structure of a hexacoordinated carbon has been reported...

Latest posts linking here

Povie, G.; Segawa, Y.; Nishihara, T.; Miyauchi, Y.; Itami, K. Science 2017, 356, 172-175Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe synthesis of components of nanostructures (like fullerenes and nanotubes)...
Mardyukov, A.; Quanz, H.; Schreiner, P. R., Nat. Chem. 2017, 9, 7176Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe Schreiner group has again reported an amazing experimental and computational study demonstrating...
Malischewski, M.; Seppelt, K., Angew. Chem. Int. Ed. 2017, 56, 368-370Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionHypercoordinated carbon has fascinated chemists since the development of the concept of the tetravalent...