DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores

Evaluating push-pull dye efficiency using TD-DFT and charge transfer indices.

The performances of different functionals in the prediction of Charge Transfer excitations (CT) have been assessed, both in terms of quantitative agreement with experimental absorption data and on the basis of a recently developed density based diagnostic index, for a family of 18 recently synthesized push-pull compounds, containing 4-5-dicyannoimidazole (DCI) as an acceptor moiety, six differe...

Two-photon transitions in triazole based quadrupolar and octupolar chromophores: a TD-DFT investigation

Simultaneous absorption of two photons has gained increasing attention over recent years as it opens the way for improved and novel technological capabilities. In the search for adequate materials that combine large two-photon absorption (TPA) responses and attributes suitable for specific applications, the multibranch strategy has proved to be efficient. Such molecular engineering effort, base...

TD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives

The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...

Design and Synthesis of Push–Pull Chromophores: Effects of Conjugation Types on the Optoelectronic Properties

The solvatochromic, spectral, and geometrical properties of nifenazone: a DFT/TD-DFT and experimental study.

The solvatochromic, spectral, and geometrical properties of nifenazone (NIF), a pyrazole-nicotinamide drug, were experimentally and computationally investigated in several neat solvents and in hydro-organic binary systems such as water-acetonitrile and water-dioxane systems. The bathochromic spectral shift observed in NIF absorption spectra when reducing the polarity of the solvent was correlat...