Kendall Houk and co-workers have reported in JACS on a biosynthetic study of heronamide A using DFT calculations to study the [6+4] cycloaddition.
Archive for the ‘DFT’ Category
[6+4] vs [4+2]
Posted by naturalproductman on October 16, 2015
Posted in Biosynthesis, Cycloaddition, DFT | Leave a Comment »
Correlating chemical shift of O-H proton with stereochemistry of masked 1,2-diols
Posted by naturalproductman on October 9, 2015
Jason Chen and co-workers from Iowa State have reported in JOC on the chemical shifts of an O-H proton of masked syn- and anti- 1,2-diols.
Posted in Computational, DFT, New Setups, NMR, Stereochemistry | Leave a Comment »
Evans enolate in solution
Posted by naturalproductman on October 5, 2015
David Collum and colleague have reported in JACS on the solution structure of an Evans enolate.
Posted in Computational, DFT, Mechanistic, Methodology | Leave a Comment »
Mechanistic study of the asymmetric Nazarov cyclization
Posted by naturalproductman on October 1, 2015
Kendall Houk and co-workers reported in JACS on a mechanistic investigation on a reaction discovered by Tius: the asymmetric Nazarov cyclization catalyzed by a thiourea-primary amine catalyst.
Posted in Computational, DFT, Mechanistic, Named Reactions, Nazarov cyclization | Leave a Comment »
Mollenynes B-E
Posted by naturalproductman on September 25, 2015
Tadeusz Molinski and co-workers have reported in JACS on the isolation and characterization of mollenynes B-E.
JACS paper
Posted in Alkynes, Computational, DFT, Halogenated, New Techniques, NMR, Peptides, Polyenes, Stereochemistry | Leave a Comment »
Diels-Alder approach to galbulimima alkaloids
Posted by naturalproductman on August 25, 2015
Here’s a paper related to the galbulimima alkaloids, which were made famous by Lewis Mander’s group. Regan Thomson and co-workers report in JACS on the synthesis of galbulimima alkaloids. A nice collaboration with DFT calculations from Dean Tantillo’s group shows the orbital interactions in the transition state structures of the Diels-Alder reactions.
Posted in Alkaloids, DFT, Diels-Alder, Methodology, Total Synthesis | Leave a Comment »
Newman-Kwart reaction mechanism
Posted by naturalproductman on July 13, 2015
Hafize Ozcan and co-workers from Trakya University in Turkey have reported in Tetrahedron on an interesting mechanistic investigation of the Newman-Kwart reaction.
Posted in Cascade Reactions, Computational, DFT, Electrocyclization, Mechanistic, Methodology, Named Reactions, Newman-Kwart, Sigmatropic Rearrangements | Leave a Comment »
Domino acylation Diels-Alder
Posted by naturalproductman on May 2, 2015
Jeffrey Aube (University of Kansas) and Dean Tantillo (UC Davis) have teamed up to study the mechanism of a domino acylation-Diels Alder reaction.
Posted in DFT, Diels-Alder, Mechanistic, Methodology, Named Reactions | Leave a Comment »
C-H activation within the ruthenium complex
Posted by naturalproductman on May 6, 2014
Another Houk collaboration – this time with Grubbs’ lab. They studied the mechanism of the carboxylate assisted C-H activation of the metathesis catalyst. The SDD basis set was used to approximate the orbitals of ruthenium in this report.
Posted in C-H activation, Computational, DFT, Methodology | Leave a Comment »