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Full-Text Articles in Physical Sciences and Mathematics
Anion–Anion Interactions In Aerogen-Bonded Complexes. Influence Of Solvent Environment, Anna Grabarz, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner
Anion–Anion Interactions In Aerogen-Bonded Complexes. Influence Of Solvent Environment, Anna Grabarz, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Ab initio calculations are applied to the question as to whether a AeX5− anion (Ae = Kr, Xe) can engage in a stable complex with another anion: F−, Cl−, or CN−. The latter approaches the central Ae atom from above the molecular plane, along its C5 axis. While the electrostatic repulsion between the two anions prevents their association in the gas phase, immersion of the system in a polar medium allows dimerization to proceed. The aerogen bond is a weak one, with binding energies less than 2 kcal/mol, even in highly polar aqueous solvent. The complexes are …
Comparison Of Bifurcated Halogen With Hydrogen Bonds, Steve Scheiner
Comparison Of Bifurcated Halogen With Hydrogen Bonds, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Bifurcated halogen bonds are constructed with FBr and FI as Lewis acids, paired with NH3 and NCH bases. The first type considered places two bases together with a single acid, while the reverse case of two acids sharing a single base constitutes the second type. These bifurcated systems are compared with the analogous H-bonds wherein FH serves as the acid. In most cases, a bifurcated system is energetically inferior to a single linear bond. There is a larger energetic cost to forcing the single σ-hole of an acid to interact with a pair of bases, than the other way …