A theoretical analysis of a series imidazole-based Y-shaped chromophores, D1–D8, is performed in order to investigate their non(linear) optical, fluorescence, and charge-transport properties. The calculations have been carried out employing DFT TD-DFT methods at CAM-B3LYP M06-2X levels theory. FMO reveals that ground state, the highest occupied molecular orbital localized on 4,5-dimethylanilino...

In this work, we present a study on series of recently synthesized indole derived compounds that were previously suggested by experimental tests as having herbicidal action. Density functional theory (DFT) and its time-dependent formalism (TD-DFT) used for investigating ground excited state properties, respectively. The M06-2X CAM-B3LYP exchange-correlation with the aug-cc-pVTZ basis set. Compu...

Two-dimensional (TD) adaptive filtering is a technique that can be applied to many image, and signal processing applications. This paper extends the one-dimensional adaptive filter algorithms to TD structures and the novel TD adaptive filters are established. Based on this extension, the TD variable step-size normalized least mean squares (TD-VSS-NLMS), the TD-VSS affine projection algorithms (...

Experimental and theoretical absorption spectra of [2-[2-[4-(dimethylamino) phenyl]ethenyl]-6-methyl-4H- pyran-4-ylidene]-propanedinitrile (DCM) have been studied. UV-Visible (UV-Vis.) absorption spectrum of DCM has been reported after its synthesis. Two relatively intense peaks appeared at 473 and 362 nm respectively. A theoretical investigation on the electronic structure of DCM is presented ...

Recently, branching and click chemistry strategies have been combined to design a series of optically active chromophores built from triazole moieties. These triazole-based multipolar chromophores have been shown to be promising candidates for two-photon absorption (TPA) transparency optimization in perspective of optical limiting in the visible region. In this work, the nature of one- and two-...

Optical properties of silver Ag(n) nanoclusters are demonstrated to be dependent on their size, structure and charge state. It is found that when being contained in the sodalite cavity of LTA zeolite the tetradecanuclear hexacation silver cluster Ag14(6+) is stable. Its lower-lying states and optical spectrum are theoretically determined using the quantum chemical TD-DFT method. Its ground stat...