Quinolines are the essence of many natural products, drugs and were found in synthetic compounds. Quinoline derivatives containing a quinoline ring used variety biological pharmaceutical activities, e.g. anticancer, antibacterial, antifungal, antiplasmodial, antihistamine, antimalarial antituberculosis. In this study, 2-Chloro-7-Methylquinoline-3-Carbaldehyde (ClMQC) molecule, which is derivati...

The use of density functional theory (DFT) and time-dependent DFT (TD-DFT) to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited-state dynamics. In this contribut...

We present a general scheme for the computation of the time dependent (TD) quadratic susceptibility (χ(2)) of an extended insulator obtained by applying the ‘2n+ 1’ theorem to the action functional as defined in TD density functional theory. The resulting expression for χ(2) includes self-consistent local-field effects, and is a simple function of the linear response of the system. We compute t...

We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of...

The chiroptical and structural properties of the chiral tetrathiafulvalene donors DE-EDT-TTF TE-BEDT-TTF, which provided crystalline radical cation salts charge transfer complexes, have been experimentally investigated supported by DFT TD-DFT calculations.

Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and yielded correct electron affinity (EA) values by gradually decreasing the dielectric constant of the medium. In order to address the overall performance of the new methodology...

Theoretical prediction of electronic spectra of uranium-containing complexes remains quite a challenge for quantum chemistry since it requires an accurate treatment of both correlation and relativistic effects at the same time. While reliable electronic excitation energies can be obtained from correlated wave function approaches that take relativistic effects into account, they are, however, li...