Article Abstract:
A study uses density functional theory within the generalized gradient approximation to examine the electronic structure and optical properties of cupric azide, mercuric azide and lead azide, and correlates the impact sensitivity of the three azides with their electronic structure. An analysis of electronic structure, charge transfer, and bond order shows that cupric azide and mercuric azide are covalent-type solids, whereas lead azide is an ionic-type solid with weak covalent character.
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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.
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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.
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