M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...

Electron transfer between redox proteins participating in energy chains of biology is required to proceed with high energetic efficiency, minimizing losses of redox energy to heat. Within the standard models of electron transfer, this requirement, combined with the need for unidirectional (preferably activationless) transitions, is translated into the need to minimize the reorganization energy ...

We utilize isotherm models in contributing to scholarly knowledge in simple terms, to measure the forces or energy defining certain adsorption phenomenon. Gas Chromatography coupled with Mass Spectrophotometer detector (GCMS) was utilized to measure equilibrium phase atrazine after adsorption onto Shea nut Shells (SS) acid derived activated carbon. Data were fitted into the D-R and Temkin i...

Electron-transfer processes, and especially light-induced electron-transfer reactions, play an extremely important role in natural and artificial energy transduction. Following many decades of intensive theoretical and experimental study, it is now opportune to explore electron-transfer processes by way of modern computational chemistry. In essence, this requires the meaningful calculation of t...

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We propose a simple formula for fitting the electron ionization mean free paths in solids both at high and at low electron energies. The free-electron-gas approximation used for predicting electron mean free paths is no longer valid at low impact energies E−EF 50 eV , as the band structure effects become significant at those energies. Therefore, we include the results of band structure calculat...

in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...

Electron transfer collisions between beams of neutral K atoms and neutral alkyl bromide ~R–Br! molecules (R5CH3 ,t-C4H9) are observed by detecting positive and negative ions in coincidence for energies *4 eV, the minimum energy for overcoming the Coulomb attraction between ions. The molecules are state selected by a hexapole electric field and oriented prior to the electron transfer. The steric...