Acetyl cation calculated structure

The preparation, X-ray crystal structure and ab initio calculation of the charge distribution of lV-(2-acetamido-3,4,6-tri-0-acetyl-2-deoxy-p-D-glucopyranosyl)-pyridinium chloride have been reported. The anomeric iV-(2,3,4,6-tetra-0-acetyl-D-glucopyranosyl)-4-dodecylpyridinium bromides were prepared as novel cationic surfactants. The panel of five substituted-pyridinium salts 15 were synthesized from the peracetylated glycosyl chloride of p-D-lV-acetyl-neuraminic acid and used to probe the mechanisms of enzymatic and non-enzymatic hydrolysis of neuraminides. " Detailed analysis of the solvolysis of Af-(2-deoxy-a- and p-D-glucopyranosyl)-4-bromoisoquinolinium tetra-fluoroborate in aqueous alcoholic solvents indicated Sjv2-like transition states. 

Nitration of the toluene appears to be a three-step process, as demonstrated with DFT calculations of benzene nitration in the gas phase by Olah and coworkers." The acetyl nitrate readily transfers a nitronium -like moiety to the Jt-system of the toluene close to the para or ortho sites. This is a jt-complex with no real bonding interaction. An sp to sp hybridization of the para or ortho carbon must then occur to create a o-complex (aka Wheland intermediate or arenium cation). Finally, this 0-complex must transfer the proton from the para or ortho site to a Brpnsted acid site in the zeolite wall. Upon optimizing the H-beta structure with the acetyl nitrate site and toluene, it became clear that the most likely acid transfer site after creation of the o-complex is the All-02 site in our model, which, as we already... 

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