A high-yielding sequence of [2+2] cycloaddition-retroelectrocyclization of ynamides with tetracyanoethylene (TCNE) is described. The reaction provided tetracyanobutadiene (TCBD) species, which were characterized by various techniques. DFT and TD-DFT calculations were also performed to complement experimental findings.

DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant (BG) Ethyl (EG)] are performed with several exchange–correlation functional (global GGA, hybrids range-separated). Using time-dependent density theory, theoretical absorption obtained obey trend for λmax: GGA > hybrid range-separated functional. Thanks to ...

An implementation of the generalized time-dependent generator coordinated method (TD-GCM) is developed, that can be applied to dynamics small- and large-amplitude collective motion atomic nuclei. Both states weight functions GCM correlated wave function depend on time. The initial are obtained as solutions deformation-constrained self-consistent mean-field equations, evolved in time by standard...

Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were carried out for the oligomers of 3, 4- Ethylenedioxythiophene –Aniline (EDOT-Ani), 3, 4-Ethylenedithiafurane- Aniline (EDTF-Ani) and Thieno [3,4-b] benzene-Aniline (PITN-Ani). Structural parameters, electrical conductivity, spectral properties and electronic properties like ionization potential (IPs), (EAs), HOMO-...

The combination of a Monte Carlo (MC) sampling the configurational space with time dependent-density functional theory (TD-DFT) to estimate vertical excitations energies has been applied compute absorption spectra family merocyanine dyes in both their monomeric and dimeric forms. These results have compared those obtained using static DFT/TD-DFT approach as well available experimental spectra. ...