The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocaliza...

Enzymes in biology's energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general challenge of biological design is how to lower the activation barrier without sacrificing a large negative reaction free energy. We show that this goal is achieved through a large polarizability of the active site. It is polarized by all...

Electron transfer (ET) reactions and optical transitions are considered in chromophores with both the dipole moment and the electronic polarizability varying with the transition. An exact solution for reaction free energy surfaces of ET along a reaction coordinate has been obtained in the Drude model for the solute and solvent polarizabilities. The ET surfaces manifest the following effects of ...

The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The elect...

In the current study, a direct method was used to synthesize new series of charge-transfer complex compounds. Reaction different quinones with 3,4-selenadiazo benzophenone in 1:1 mole ratio by acetonitrile gave unique compound good yield. All compounds were characterized UV-Vis, FTIR, 1H-NMR, and 13C-NMR. The analysis findings agreed produced compound’s proposed chemical structures. molecular s...

Classical electrodynamics is used to demonstrate electron and proton spin resonance induced by classical, monochromatic, circularly polarized radiation. The effect is present in SU(2) symmetry as indicated by the minimal prescription, whose covering group is O(3). The interaction Hamiltonian is shown to be, H =-aS 3 σ Z ¿ k, where a is the electron or proton polarizability; S 3 is the third Sto...

The static polarizability of cylindrical systems is shown to have a strong dependence on a uniform magnetic field applied parallel to the tube axis. This dependence is demonstrated by performing exact numerical diagonalizations of simple cylinders (rolled square lattices), armchair and zig-zag carbon nanotubes (rolled honeycomb lattices) for different electron-fillings. At low temperature, the ...

A method for calculating the phonon self-energy in metals arising from the coupling between phonons and electrons near the Fermi surface is developed. The essence of this scheme is the separation of the inter- and intraband parts of the electron polarizability. The intraband contribution provides extra screenings and is closely related to the electron-phonon coupling and phonon softening in met...

Searches for CP-violating effects in atoms and molecules provide important constrains on competing extensions to the standard model of elementary particles. In particular, CP violation in an atom leads to the CP-odd T,P-odd polarizability CP: a magnetic moment CP is induced by an electric field E0 applied to an atom, CP= E0. We estimate the CP-violating polarizability for rare-gas diamagnetic a...

The concepts of absolute electronegativity, chi, and absolute hardness, eta, are incorporated into molecular orbital theory. A graphic and concise definition of hardness is given as twice the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Useful correlations can now be made between chemical behavior, visible-UV absorption spectra, optical ...