A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

The synthesis, structure, and photophysical properties of a new family of trinuclear CuRe(2) chromophore-quencher complexes having the general form [Cu(pyacac)(2)(Re(bpy')(CO)(3))(2)](OTf)(2) (where pyacac = 3-(4-pyridyl)-acetylacetonate and bpy' = 4,4'-5,5'-tetramethyl-2,2'-bipyridine (tmb, 1), 4,4'-dimethyl-2,2'-bipyridine (dmb, 2), 2,2'-bipyridine (bpy, 3), 4,4'-dichloro-2,2'-bipyridine (dcl...

Ab initio electronic structure methods are used to estimate the cross sections for electron transfer from donor anions having electron binding energies ranging from 0.001 to 0.6 eV to each of three sites in a model disulfide-linked molecular cation. The three sites are (1) the S-S sigma(*) orbital to which electron attachment is rendered exothermic by Coulomb stabilization from the nearby posit...

Recent work by Levitan et al has expanded the long–term photometric database for AM CVn stars. In particular, their outburst properties are well–correlated with orbital period, and allow constraints to be placed on the secular mass transfer rate between secondary and primary if one adopts the disk instability model for the outbursts. We use the observed range of outbursting behavior for AM CVn ...

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...

Several optimal three-dimensional orbital transfer problems are solved for thrust-limited spacecrafts using collocation and nonlinear programming techniques. The solutions for full nonlinear equations of motion are obtained where the integrals of the free Keplerian motion in three dimensions are utilized for coasting arcs. In order to limit the solution space, interior-point constraints are use...

Taking the total angular momentum conservation in place of the tangential momentum conservation, and considering the square and higher power terms of orbital eccentricity e, the changes of orbital elements of binaries are recalculated for wind accretion scenario. These new equations of orbital elements are used to calculate the properties of barium stars. Our results show that, during the evolu...

For the mixed-valent chromophore, (NC)5Os-CN-Ru(NH3)5, spin-orbit coupling and ligand-field asymmetry effects lead to multiple visible region intervalence (metal-to-metal) charge transfer transitions (Forlando et al. Inorg. Chim. Acta 1994, 223, 37). The higher energy transition is associated with transfer from an Os 5dπ orbital that is nominally orthogonal to the charge transfer axis. The lowe...