The sale of alcohol in Denmark - recent developments and dependencies on prices/taxes

How do prices affect the choice of types of alcohol in Denmark? We study the Danish sale of alcoholic beverages in a time series framework. First, we look at annual data from 1980 investigating the hypothesis of a fairly stable level of sales. We conclude stationarity of sales and we also find that the income elasticity of total sales has been zero. Second, we analyse the composition of the alcohol sale between beer, wine and spirits in a multivariate model conditional on the development in prices. For this analysis we use Johansen cointegration techniques. Again we test that income can be omitted from the model and we use the model to derive the effects on the composition of alcohol sales of three different sets of changes in the alcohol taxation.

Kinetics and Thermodynamics of the Reaction between the ^•OH Radical and Adenine: A Theoretical Investigation

The accessibility of all possible reaction paths for the reaction between the nucleobase adenine and the ^•OH radical is investigated through quantum chemical calculations of barrier heights and rate constants at the ωB97X-D/6-311++G­(2df,2pd) level with Eckart tunneling corrections. First the computational method is validated by considering the hydrogen abstraction from the heterocyclic N₉ nitrogen in adenine as a test system. Geometries for all molecules in the reaction are optimized with four different DFT exchange-correlation functionals (B3LYP, BHandHLYP, M06-2X, and ωB97X-D), in combination with Pople and Dunning basis sets, all of which have been employed in similar investigations in the literature. Improved energies are obtained through single point calculations with CCSD­(T) and the same basis sets, and reaction rate constants are calculated for all methods both without tunneling corrections and with the Wigner, Bell, and Eckart corrections. In comparison to CCSD­(T)//BHandHLYP/aug-cc-pVTZ reference results, the ωB97X-D/6-311++G­(2df,2pd) method combined with Eckart tunneling corrections provides a sensible compromise between accuracy and time. Using this method, all subreactions of the reaction between adenine and the ^•OH radical are investigated. The total rate constants for hydrogen abstraction and addition for adenine are predicted with this method to be 1.06 × 10^–12 and 1.10 × 10^–12 cm³ molecules^–1 s^–1, respectively. Abstractions of H₆₁ and H₆₂ contribute the most, while only addition to the C₈ carbon is found to be of any significance, in contrast to previous claims that addition is the dominant reaction pathway. The overall rate constant for the complete reaction is found to be 2.17 × 10^–12 cm³ molecules^–1 s^–1, which agrees exceptionally well with experimental results

Entropy/enthalpy compensation in anion binding:Biotin[6]uril and biotin-L-sulfoxide[6]uril reveal strong solvent dependency

Binding of anions using macrocyclic structures with a nonpolar interior using the CH···anion interaction as the recognition motif has gained popularity in the past few years, and such receptors often rely on a subtle interplay between enthalpic and entropic factors. For these types of receptors solvation of both the anion and the binding pocket of the macrocyclic host play important roles in the overall energetic picture of the binding event. Systematic chemical modifications of synthetic receptors that are able to bind anions in a variety of solvents is an important tool to gain understanding of the factors that determine the supramolecular chemistry of anions. Here we present the chiral macrocyclic structure biotin-l-sulfoxide­[6]­uril as a host molecule that binds anions in both water and in organic solvents. Biotin-l-sulfoxide­[6]­uril is prepared in a highly diastereoselective one-pot synthesis from the macrocycle biotin[6]­uril. We compare the binding properties with that of biotin[6]­uril, also studied in acetonitrile and in aqueous buffer at neutral pH. The biotin-l-sulfoxide­[6]­uril generally exhibits stronger recognition of anions in acetonitrile, but weaker binding in water as compared to the biotin[6]­uril macrocycle. We have studied the binding events using a combination of NMR spectroscopy, isothermal titration calorimetry (ITC), and computational methods