Three C-X bond formation mechanisms observed in the oxidation of (HBpz3)ReO(R)(OTf) [HBpz3=hydrotris(1-pyrazolyl)borate; R=Me, Et, and iPr; OTf=OSO2CF3] by dimethyl sulfoxide (DMSO) were investigated using quantummechanics (M06//B3LYPDFT) combined with solvation (using the PBF Poisson-Boltzmann polarizable continuum solvent model). For R=Et we find the alkyl group is activated through R-hydroge...

Activation energies for partial reactions involved in oxidation of quinol by the bc(1) complex were independent of pH in the range 5. 5-8.9. Formation of enzyme-substrate complex required two substrates, ubihydroquinone binding from the lipid phase and the extrinsic domain of the iron-sulfur protein. The activation energy for ubihydroquinone oxidation was independent of the concentration of eit...

The electron-transfer reactions involving the quinones in the bacterial photosynthetic reaction center (bRC) are coupled to a proton uptake by the bRC. In this study, we calculated the energies of the different states of the bRC occurring during these electron-transfer and protonation reactions by an electrostatic model. We considered the possibility that titratable groups of the bRC can change...

A theoretical model for predicting the free energy of binding between anthracycline antibiotics and DNA was developed using the electron density functional (DFT) and molecular mechanics (MM) methods. Partial DFT-ESP charges were used in calculating the MM binding energies for complexes formed between anthracycline antibiotics and oligodeoxynucleotides. These energies were then compared with exp...

introduction: in clinical electron beams, most of bremsstrahlung radiation is produced by various linac head structures. this bremsstrahlung radiation dose is influenced by the geometry and construction of every component of the linac treatment head structures. thus, it can be expected that the amount of the contaminated photon dose due to bremsstrahlung radiation varies among different linacs,...

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

We report a theoretical study of state-selective differential single-electron capture cross sections between Na and Rb(5s, 5p) atoms. The experimental data have been obtained with laser cooled target in a magnetic optical trap (MOT). We also report a theoretical study of transfer ionization of He by protons at high collision energies and analyze the transfer ionization cross section with respec...

Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical material science disciplines. Transfer has proven effective compensating for lack data. The use quantum calculations machine enables generation a diverse dataset ensures that is less affected by inherent databases. In this work, we propose transfer approach predict...

We theoretically investigate the electron transfer dynamics during the reflection of hydrogen atoms on an Al(100) surface for a wide range of collision energies below 6 keV. We find a nonmonotonic variation of the hydrogen-negative-ion fractions as functions of the projectile impact velocity due to nonadiabatic electron transfer. Our calculated anion fractions for projectiles scattered along hi...