Ab initio electronic structure calculations on model cations containing a disulfide linkage and a protonated amine site are carried out to examine ow the rate of electron transfer from a Rydberg orbital on the amine site to the S S * orbital depends upon the distance between these two rbitals. These simulations are relevant to both electron-capture and electron-transfer dissociation mass spectr...

choline oxidase (chox) was chosen as a model enzyme for evaluating the performance of cnts’ functional groups for development of enzyme electrodes. cnts were functionalized with carboxylic acid, amine or amide groups. carboxylic acid, amine and amide functionalized cnts were obtained by acid treatment, ethylenediamine or tetraethylenepentamine chemically modification and ammonia plasma treatmen...

glassy carbon (gc) is the most commonly used carbon-based electrode in the analytical laboratory. because of the high background current and low electrode response, modification of this electrode can be done by various materials and techniques. an ionic liquid (il), 1-methyl-3-(3-trimethoxysilyl propyl) imidazoliumbis (trifluoromethylsulfonyl) imide, was covalently cross linked onto the gc surf...

stability of the π-π stacking interactions in the ben||substituted-coronene and hfben||substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben and hfben are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four x groups, and x= nh2, ch3, oh, h, f, cf3, cn and no). ...

Although photoinduced proton-coupled electron transfer (PCET) plays an essential role in photosynthesis, a full understanding of the mechanism is still lacking due to complex nonequilibrium dynamics arising from strongly coupled electronic and nuclear degrees freedom. Here we report PCET biomimetic model system investigated by means transient IR two-dimensional electronic–vibrational (2DEV) spe...

The ion/ion reactions of several dozen reagent anions with triply protonated cations of the model peptide KGAILKGAILR have been examined to evaluate predictions of a Landau-Zener-based model for the likelihood for electron transfer. Evidence for electron transfer was provided by the appearance of fragment ions unique to electron transfer or electron capture dissociation. Proton transfer and ele...