Dynamic chirality of iminoresorcin[4]arenes that originates from regioselective and diastereoselective keto-enol tautomerisation was switched by non-covalent interactions with achiral molecules, as demonstrated by experimental electronic circular dichroism (ECD) spectra supported by TD DFT calculations.

Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and anticancer. Most these compounds are bis-substituted derivatives, while monothiocarbohydrazones much less investigated. Еighteen were synthesized subjected to physicochemical characterization in order facilitate the examination their potential application future studies....

Truncation of orbital subspaces in TD-DFT yields an accurate description RIXS spectra for soft X-ray K-edges.

UV-vis optical absorption spectra of the antitrypanocidal drug benznidazole solvated in water were measured for various concentrations. The spectra show a prominent peak around 3.80 eV, while deconvolution of the UV-vis optical absorption spectra revealed six bands centered at 3.60, 3.83, 4.15, 4.99, 5.60, and 5.76 eV. Benznidazole electronic transitions were obtained after density functional t...

A combined molecular dynamics (MD) simulation and density functional theory (DFT) calculations were used to investigate the effect of acetonitrile (ACN) solution on absorption charge transfer in a D205 indoline dye at interface TiO2 nanoparticle. DFT carried out estimate equilibrium geometry small Ti30O62H4-anatase nanoparticle derive interaction parameters for bidentate binding TiO2. series co...

The resonance enhanced ~111! photodissociation spectra of the ~8,0! and ~9,0! bands of the P7/2←S system of FeO have been recorded. From a rotational analysis, the rotational parameters for the S ground state of FeO have been obtained for the first time. The rotational constant B050.502060.0004 cm 21 is derived, giving r051.64360.001 Å. Other molecular parameters determined for the S ground sta...

We use a combination of Time-Dependent Density Functional Theory (TD-DFT) and approximate Coupled Cluster Theory (RI-CC2) to compare trends in the optical gap and fluorescence energies of ortho-, meta- and para-oligomers of phenylene. We find that RI-CC2 and TD-DFT calculations using three different commonly employed XC-potentials (B3LYP, BHLYP and CAM-B3LYP) generally give consistent predictio...