The unimolecular reactivities of a range of perbenzoate anions (X-C6H5CO3-), including the perbenzoate anion itself (X = H), nitroperbenzoates (X = para-, meta-, ortho-NO2), and methoxyperbenzoates (X = para-, meta-OCH3) were investigated in the gas phase by electrospray ionization tandem mass spectrometry. The collision-induced dissociation mass spectra of these compounds reveal product ions c...

Resonant inelastic x-ray scattering spectra excited at the ${\ensuremath{\pi}}^{*}$-resonance of nitrogen molecule are presented. Well-resolved vibrational excitations in electronic ground state, and $3{\ensuremath{\sigma}}_{g}^{\ensuremath{-}1}1{\ensuremath{\pi}}_{g}^{1}\phantom{\rule{4pt}{0ex}}{a}^{1}{\mathrm{\ensuremath{\Pi}}}_{g}$ state observed. The analyzed within Kramers-Heisenberg forma...

Binding of cytochrome c to cytochrome c oxidase induces a conformational change in both proteins as well as a change of the electronic structure of the heme of cytochrome c, indicating an altered heme c-protein interaction. This follows from the observation that the induced circular dichroism (CD) and magnetic circular dichroism (MCD) spectra of the oxidase-cytochrome c complex in the Soret reg...

nano silica-h2so4 is an efficient and mild catalysis system for the regeneration of aldehyde from aldoximes. ketoximes are converted to amides by beckmann rearrangement in the presence of nano silica-h2so4. the reactions are carried out in solvent-free conditions under microwave irradiation (600 w) within 50-120 sec in good yields.

The self-trapping of excitons in atomic cryocrystals induces a variety of atomic processes including mass diffusion, and defect formation [1–4]. The basis for the physics of these phenomena is a concentration of the electronic excitation energy within a volume about that of a unit cell. Release of the energy can induce different kinds of lattice rearrangement. The above phenomena have been the ...

As the basis and preliminary work of future experimental study on PAHs formation under high temperature, theoretical computations on the intramolecular rearrangement reactions of sylvestrene (1-methyl-3-vinylcyclohexene) and 1,4-dimethyl-4-vinylcyclohexene are conducted and reveal that they may be transformed to themselves. The conversion between Dipentene and 2,4-dimethyl-4-vinylcyclohexen...

As a prototypical light metal, lithium shows various and intriguing behaviors including electride character under high pressure. It has pronounced melting line depression from 40 to 60 GPa, yet precise detailed understanding of this minimum remains elusive. Here, using computations that include metadynamics, crystal structure searching, molecular dynamics with machine learned potentials, we dem...

2,6-Difluorophenylnitrene was reinvestigated both experimentally, in Ar matrices at 10 K, and computationally, by DFT and CASSCF/CASPT2 calculations. Almost-pure samples of both neutral rearrangement products (the bicyclic azirine and the cyclic ketenimine) of a phenylnitrene were prepared and characterized for the first time. These samples were then subjected to X-irradiation in the presence o...