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Making a good drawing of a chemical structure can be a difficult task. One wants to prepare a drawing that provides a variety of different information in a clean and clear way. We tend to want equal bond lengths, angles that are representative of the atoms...
The new benchmark has been set for superbases. The previous record holder was LiO–, with a computed proton affinity of 424.9 kcal mol-1. A new study by Poad, et al., examines the dianions of the three isomeric phenyldiacetylides: 1o, 1m, and 1p.1 Their...
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...

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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...
Computational chemistry has had a remarkable impact on the field of structure determination by NMR spectroscopy. The ability to efficiently compute 13C and 1H chemical shifts allows for comparison of the computed chemical shifts of potential structures against...

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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...
Ermanis, K.; Parkes, K. E. B.; Agback, T.; Goodman, J. M. Org. Biomol. Chem., 2016, 14, 3943-3949Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionComputational chemistry has had a remarkable impact on the field of...