The structure and diffusion of various linear and ringed solutes are examined in two different solvents, the ionic liquid 1-butyl-3-methylimidazolium chloride ([BMIM]Cl) and SPC/E water, using molecular dynamics (MD) simulations. The formation of distinctly ordered local solvent environments around these solutes is observed. Specifically, spatial distribution functions reveal significant ordering of the solvents around the solutes with chloride–hydroxyl group interactions largely dictating these arrangements. Further, a breakdown of the hydrogen bonds that develop between the solute and solvent is provided, showing a relationship between the presence of additional functional groups and the distribution of hydrogen bonds. The diffusivities of the solutes were determined in water at 298 K, 1 bar and [BMIM]Cl at 400 K, 1 bar. The results show that the solutes were approximately 10–100 times more diffusive in water than in [BMIM]Cl. Within [BMIM]Cl, diffusivity appears to decrease with increasing strength of ...
The two enantiomers of 2-(2-hydroxybiphenyl-4-yl)propanoic acid ((S)- and (R)-BPOH) have been selected as probes for human serum albumin (HSA). Photophysical characterization in the absence of protein led to emission maxima, singlet energies, quantum yields, and fluorescence lifetime values ... more
The photodissociation of H2O in its B band is a prototype for nonadiabatic reaction dynamics. In addition to dissociation via the adiabatic pathway to the OH(Ã2Σ+) + H fragments, it also produces the OH(X̃2Π) + H fragments through two nonadiabatic pathways: the B̃ → X̃ transition via two co ... more
Due to the widespread occurrence in the environment and potential risk toward organisms of fluoroquinolones (FQs), it is of importance to develop high efficient methods for assessing their occurrence and environmental risk. A monoclonal antibody (Mab) with broad cross-reactivity to FQs was ... more
Rohm and Haas Powder Coatings is delighted to announce that its Reading, Pennsylvania, facility is the first site in the world to receive the RCMS® Site Certification awarded by the American Chemical Council (ACC).
When Raj Gupta, Chairman and CEO of Rohm and Haas Company, became Chairman ... more