Vibrational spectroscopy and dynamics of azide ion in ionic liquid and dimethyl sulfoxide water mixtures

Article Abstract:

Steady-state and time-resolved infrared spectroscopy of the azide [(N.sub.3.sup.-]) anion is used to characterize aqueous mixtures both with the ionic liquid (IL) 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]-[B[F.sub.4]]) and with dimethyl sulfoxide (DMSO). The small anion vibrational spectra and dynamics have shown that the differences between molecular and ionic liquids are less than those between either of the neat solvents and the corresponding mixture with water.

Analysis, Ionic solutions, Azo compounds, Vibrational spectra

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Solvent and protein effects on the vibrational frequency shift and energy relaxation of the azide ligand in carbonic anhydrase

Article Abstract:

Combined QM/MM molecular dynamics simulations were carried out to investigate the vibrational frequency shift for the azide antisymmetric stretch mode induced by aqueous solvation and by carbonic anhydrase II. The oscillator and the enzyme active site were treated explicitly by quantum mechanics.

Observations, Quantum theory, Quantum mechanics, Ligands, Ligands (Chemistry), Carbonic anhydrase inhibitors, Structure

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