Se···N chalcogen bond and Se···X halogen bond involving F2C═Se: influence of hybridization, substitution, and cooperativity.
Yantai, China. In J Phys Chem A, May 2015
Quantum-chemical calculations have been performed for the chalcogen- and halogen-bonded complexes of F2CSe with a series of nitrogen bases (N2, NCH, NH3, NHCH2, NCLi, and NMe3) and dihalogen molecules (BrCl, ClF, and BrF), respectively.
Superacidity of closo-dodecaborate-based Brønsted acids: a DFT study.
Tartu, Estonia. In J Phys Chem A, Mar 2015
The structures and intrinsic gas-phase acidities (GA) of some dodecaborane acids, the derivatives of YB12H11H (Y = PF3, NH3, NF3, NMe3), B12H12H2, and B12H12H(-) (HA, H2A, and HA(-), respectively) have been computationally explored with DFT B3LYP method at the 6-311+G** level of theory as new possible directions of creating superstrong Brønsted acids.
Deregulation of purine metabolism in Alzheimer's disease.
l'Hospitalet de Llobregat, Spain. In Neurobiol Aging, 2015
APRT, DGUOK, POLR3B, ENTPD3, AK5, NME1, NME3, NME5, NME7, and ENTPD2 messenger RNAs were deregulated, with regional variations, in AD cases when compared with controls.
Cucurbituril⋅guest pair with an attomolar dissociation constant.
College Park, United States. In Angew Chem Int Ed Engl, 2014
The crystal structure of CB⋅6 allowed us to identify some of the structural features responsible for the ultratight binding, including the distance between the NMe3 (+) groups of 6 (7.78 Å), which allows it to establish 14 optimal ion-dipole interactions with CB, the complementarity of the convex van der Waals surface contours of 6 with the corresponding concave surfaces of CB, desolvation of the CO portals within the CB⋅6 complex, and the co-linearity of the C7 axis of CB with the N(+) ⋅⋅⋅N(+) line in 6.