The influence of the choice of the exchange-correlation functional (semilocal gradient corrected or hybrid functionals) on the electronic properties of metal-exchanged zeolites has been investigated for Cu- and Co-exchanged chabazite. The admixture of exact exchange in hybrid functionals increases the fundamental gap of purely siliceous chabazite, leading to better agreement with experiment and...

given a graph $g$, let $g^sigma$ be an oriented graph of $g$ with the orientation $sigma$ and skew-adjacency matrix $s(g^sigma)$. then the spectrum of $s(g^sigma)$ consisting of all the eigenvalues of $s(g^sigma)$ is called the skew-spectrum of $g^sigma$, denoted by $sp(g^sigma)$. the skew energy of the oriented graph $g^sigma$, denoted by $mathcal{e}_s(g^sigma)$, is defined as the sum of the n...

Recently synthesized by the group of Sadler, the platinum(IV) diazido complexes [Pt(N(3))(2)(OH)(2)(L')(L'')] (L' and L'' are N-donor ligands) have potential to be used as photoactivatable metallodrugs in cancer chemotherapy. In the present study optimized structures and UV-Vis electronic spectra of trans,trans,trans- and cis,trans,cis-[Pt(N(3))(2)(OH)(2)(NH(3))(2)] (1t and 1c, respectively) as...

We report on a fully quantum chemical investigation of important structural and environmental effects on the site energies of chlorophyll pigments in green-plant light-harvesting complex II (LHC II). Among the tested factors are technical and structural aspects as well as effects of neighboring residues and exciton couplings in the chlorophyll network. By employing a subsystem time-dependent de...

The synthesis, structure, and electronic spectra of a series of DNA hairpins possessing two perylenediimide (PDI) base pair surrogates are reported. The PDI chromophores are located in opposite strands of the hairpin base pair domain opposite abasic sites and are either adjacent to each other or separated by a variable number of AT or GC base pairs. Molecular modeling of the conjugate having ad...

When Ni2+ is surrounded by a ligand field due to cyanide ligands, a square planar geometry results. However, when Ni2+ forms a complex with chloride a tetrahedral geometry results. To determine the cause of this difference, hybrization, bonding, the molecular orbital picture, and symmetry will be considered using several techniques. Because the spacings between energy levels depend on factors s...

The electronic structure of the three representative isomers of the ionized uracil dimers is characterized by high-level electronic structure calculations. Noncovalent interactions between the fragments lower the vertical ionization energies by 0.13-0.35 eV, the largest drop being observed for the stacked and the T-shaped isomers. The initial hole is delocalized in the stacked and the H-bonded ...

We obtained the electronic spectra of various methylated xanthine compounds including caffeine in a supersonic jet by resonant two-photon ionization spectroscopy. The methyl group in the tested methylated xanthine compounds has a distinct, site-dependent effect on the electronic spectrum. Methylation at the N3 position causes a significant red shift of the ππ* state, whereas methylation at the ...

A series of Tb3+, Eu3+-doped Sr2MgSi2O7 (SMSO) phosphors were synthesized by high temperature solid-state reaction. X-ray diffraction (XRD) patterns, Rietveld refinement, photoluminescence spectra (PL), and luminescence decay curves were utilized to characterize each sample's properties. Intense green emission due to Tb3+ 5D4→7F5 transition was observed in the Tb3+ single-doped SMSO sample, and...

In this work facile sol-gel (pechni) method has been successfully established to synthesize Zn4B6O13 nanocrystals which have cubic crystals with lattice parameter: a =7.48 A. The structure and morphology of the obtained material were studied by X-ray diffraction (XRD), Infrared spectra (IR), scanning electron microscopy (SEM) and photoluminescence analysis. The experimental results show a band ...