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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 …
Noncovalent Bonds Through Sigma And Pi-Hole Located On The Same Molecule. Guiding Principles And Comparisons, Wiktor Ziekiewicz, Mariusz Michalczyk, Steve Scheiner
Noncovalent Bonds Through Sigma And Pi-Hole Located On The Same Molecule. Guiding Principles And Comparisons, Wiktor Ziekiewicz, Mariusz Michalczyk, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Over the last years, scientific interest in noncovalent interactions based on the presence of electron-depleted regions called σ-holes or π-holes has markedly accelerated. Their high directionality and strength, comparable to hydrogen bonds, has been documented in many fields of modern chemistry. The current review gathers and digests recent results concerning these bonds, with a focus on those systems where both σ and π-holes are present on the same molecule. The underlying principles guiding the bonding in both sorts of interactions are discussed, and the trends that emerge from recent work offer a guide as to how one might design systems …
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 …
Development Of An Understanding Of Reactive Mercury In Ambient Air: A Review, Mae Sexauer Gustin, Sarrah M. Dunham-Cheatham, Jiaoyan Huang, Steve Lindberg, Seth N. Lyman
Development Of An Understanding Of Reactive Mercury In Ambient Air: A Review, Mae Sexauer Gustin, Sarrah M. Dunham-Cheatham, Jiaoyan Huang, Steve Lindberg, Seth N. Lyman
Chemistry and Biochemistry Faculty Publications
This review focuses on providing the history of measurement efforts to quantify and characterize the compounds of reactive mercury (RM), and the current status of measurement methods and knowledge. RM collectively represents gaseous oxidized mercury (GOM) and that bound to particles. The presence of RM was first recognized through measurement of coal-fired power plant emissions. Once discovered, researchers focused on developing methods for measuring RM in ambient air. First, tubular KCl-coated denuders were used for stack gas measurements, followed by mist chambers and annular denuders for ambient air measurements. For ~15 years, thermal desorption of an annular KCl denuder in …