Three Types Halogen Bond Interaction Studied Between Pyrazine And XF

Except σ-type and π-type halogen bond, a new type of the parallel halogen bond interactions between pyrazine (C4H4N2) and XF (X=F,Cl,Br and I) have been discovered at the MP2/aug-cc-pVTZ level. Through comparing the calculated interaction energy,we can know that the π-type halogen bonding interactions are weaker than the corresponding σ-type halogen bonding interactions, and parallel halogen-bond interactions are weaker than the corresponding π-type halogen bonding interactions in C4H4N2-XF complexes. SAPT analysis shows that the electrostatic energy are the major source of the attraction for the σ-type halogen bonding interactions while the parallel halogen-bond interactions are mainly dispersion energy. For the π-type halogen bonding interactions in C4H4N2-XF(X=F and Cl) complexes, electrostatic energy are the major source of the attraction, while in C4H4N2-XF(X=Br and I) complexes the electrostatic term, induction and dispersion play equally important role in the total attractive interaction.NBO analysis, AIM theory and Conceptual DFT are also be utilized.

INVESTIGATION OF THE INTERACTION OF HYDROXYL AND HYDROPEROXYL RADICALS WITH ETHENE IN THE PRESENCE OF WATER MOLECULES USING COMPUTATIONAL METHODS

In this work, the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules and the stability of C 2 H 4 + HO x + ( H 2 O )y; x = 1–2, y = 0–5 clusters were investigated using computational methods. Also, hydrogen bond of these clusters was investigated using Density Functional Theory (DFT) and Atoms in Molecules (AIM) theory. Thermodynamical parameters for the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules were also calculated. We report new results for the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules.

Comments on Dennis McKerlie's ‘Rational Choice, Changes in Values over Time, and Well-Being’

I am grateful to have been given the opportunity to comment on McKerlie's interesting article, especially since it concerns one of my pet topics and provides many helpful comments on one of my own articles on this topic. My comments will be brief because I agree with most of his points, in particular, his criticisms of the prudential view and the present-aim theory. What I want to do here is just to clarify a couple of things concerning my own theory, concede some of the difficulties that McKerlie raises for my theory, and see to what extent his own proposal fares better than my own theory.