Bis(cyclopropylethynyl)zirconocene shows a bisected conformation in the crystal: the magnitude of the stabilizing conjugation of the Cp2Zr Lewis acid centre with the cyclopropyl substituent across the connecting C[triple bond]C triple bond is assessed by DFT calculations and a comparison with a series of cationic organic and organometallic reference systems.

Cracking of an all-trans n-alkane, via idealized Lewis acid and Bronsted acid catalysis, was examined using density functional theory. Optimized geometries and transitions states were determined for catalyst-reactant complexes, using AlCl3 and HCl.AlCl3 as the Lewis and Bronsted acids. For the Lewis acid cycle, hydride-transfer steps are seen to have large barriers in both forward and reverse d...

O-Sulfated sialyl Lewis x antigens play important roles in nature. However, due to their structural complexity, they are not readily accessible by either chemical or enzymatic synthetic processes. Taking advantage of a bacterial sialyltransferase mutant that can catalyze the transfer of different sialic acid forms from the corresponding sugar nucleotide donors to Lewis x antigens which are fuco...