The [Cp*IrCl(2)](2)-catalysed alkylation of amines with alcohols was investigated using a combination of experimental and theoretical methods. A Hammett study involving a series of para-substituted benzyl alcohols resulted in a line with a negative slope. This clearly documents that a positive charge is built up in the transition state, which in combination with the measurement of a significant...

Homogeneous catalysis applied to alcohol dehydration.

the harmful use of alcohol inflicts great deal of social and economic losses on individuals and societies. given the increase in world population and the predicted increase in alcohol consumption, the alcohol related burden of disease progressively catches higher ranks in the list of factors threatening humans' life. it has been considered that the social and economic burden related to alcohol ...

The influence of the confinement imposed by eight different zeotypes on formation alkoxides 13 primary alcohols is studied using dispersion corrected density functional theory calculations with PBE-D3 functional. Adsorption energies are computed along barriers for alkoxides, which first step stepwise dehydration mechanism. We find that variations in adsorption and transition state largely gover...

Cuticular wax deposition and composition affects drought tolerance and yield in plants. We examined the relationship between wax and dehydration stress by characterizing the leaf cuticular wax of tree tobacco (Nicotiana glauca L. Graham) grown under periodic dehydration stress. Total leaf cuticular wax load increased after each of three periods of dehydration stress using a CH2Cl2 extraction pr...

the catalytic air oxidation-trimerization of alcohols was carried out with hetropolyacids. in the presence of hetropolyacid formation of cyclotrimers of alcohols and aldol condensation products was observed. the 1,3,5-trioxanes were major and aldol condensation compounds were minor products.

oniom calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. the oniom method is performed using a combination of density functional theory and am1 semiemperical method for alcohols and their corresponding conjugated bases. deprotonation gibbs free energies of alcohols are calculated and compare...

Ethanol (EtOH) is now produced from fermentation of carbohydrates [1]. Guerbet reaction is a possible way to couple C-C bonds of aliphatic alcohols towards higher carbon skeleton molecules that are suitable for diesel, gasoline, aviation fuel and chemicals [2–4]. When vaporized EtOH is contacted to solids at temperatures near 673.15 K, a lot of different products are obtained containing olefins...