Affichage des articles dont le libellé est
news sciences
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Affichage des articles dont le libellé est
news sciences
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Afficher tous les articles
dJ-DP4 and iJ-DP4: including coupling constants
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I have written quite a number of posts on using quantum mechanics computations to predict NMR spectra that can aid in identifying chemical ...
Using vibrational frequencies to identify stereoisomers
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Can vibrational spectroscopy be used to identify stereoisomers? Medel, Stelbrink, and Suhm have examined the vibrational spectra of (+)- and...
Trispericyclic transition state
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A major topic of this blog has been the growing body of studies that demonstrate that dynamic effects can control reaction products (see the...
Planar ring in a nano-Saturn
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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...
More DFT benchmarking
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Selecting the appropriate density functional for one’s molecular system at hand is often a very confounding problem, especially for non-expe...
dodecaphenyltetracene
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The Pascal group has synthesized dodecaphenyltetracene 1 . 1 While this paper has little computational work, it is of interest to readers ...
Very long C-C bond
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Electrocycic reactions of cethrene derivatives
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C18 carbomers
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Interesting 18 π-electron systems involving cyclooctadecanonenetriyne rings have been synthesized and examined by computations. 1 The mono-...
Dynamics in the C-H insertion reaction of vinyl cations
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A recent paper by Papov, Shao, Bagdasarian, Benton, Zou, Yang, Houk, and Nelson uncovers a vinyl cation insertion reaction that once again i...
Curved Aromatic molecules – 4 new examples
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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...
Dynamics in a terpene cation rearrangement
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Sarpong and Tantillo have examined the acid-catalyzed Prins/semipinacol rearrangement of hydroxylated pinenes, such as Reaction 1. 1 ...
nano-Saturn
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It never hurts to promote one’s science through clever names – think cubane, buckminsterfullerene, bullvalene, etc. Host-guest chemistry is ...
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