I have written quite a number of posts on using quantum mechanics computations to predict NMR spectra that can aid in identifying chemical ...

Can vibrational spectroscopy be used to identify stereoisomers? Medel, Stelbrink, and Suhm have examined the vibrational spectra of (+)- and...

A major topic of this blog has been the growing body of studies that demonstrate that dynamic effects can control reaction products (see the...

For the past twelve years, I have avoided posting on any of my own papers, but I will stoop to some shameless promotion to mention my latest...

Selecting the appropriate density functional for one’s molecular system at hand is often a very confounding problem, especially for non-expe...

The Pascal group has synthesized dodecaphenyltetracene 1 . 1 While this paper has little computational work, it is of interest to readers ...

Interesting 18 π-electron systems involving cyclooctadecanonenetriyne rings have been synthesized and examined by computations. 1 The mono-...

A recent paper by Papov, Shao, Bagdasarian, Benton, Zou, Yang, Houk, and Nelson uncovers a vinyl cation insertion reaction that once again i...

I have recently been interested in curved aromatic systems – see my own paper on double helicenes. 1 In this post, I cover four recent pape...

Sarpong and Tantillo have examined the acid-catalyzed Prins/semipinacol rearrangement of hydroxylated pinenes, such as Reaction 1. 1 ...

It never hurts to promote one’s science through clever names – think cubane, buckminsterfullerene, bullvalene, etc. Host-guest chemistry is ...