Photolysis of [Ni(II)(μ-Cl)Cl(IPr)](2) (IPr = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) activates the Ni-Cl bonds to furnish [Ni(I)(μ-Cl)(IPr)](2). Consistent with this photochemistry, a TD-DFT calculation for square planar Ni(ii) centre reveals that light excitation leads to the population of orbitals with σ*(Ni-Cl) character.

We report the first computations of circularly polarized luminescence (CPL) rotatory strengths at the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) level of theory. Using a test set of eight chiral ketones, we compare both dipole and rotatory strengths for absorption (electronic circular dichroism) and emission to the results from time-dependent density-functional theory (TD...

Potential energy (PE) curves for the intramolecular proton transfer in the ground (GSIPT) and excited (ESIPT) states of 1-hydroxy-2naphthaldehyde (1H2NA) and 2-hydroxy-3-naphthaldehyde (2H3NA) were studied using DFT/B3LYP(6-31G) and TD-DFT/ B3LYP(6-31G) level of theory, respectively. Our calculations suggest the non-viability of ground state intramolecular proton transfer for both the compounds...

Upon irradiation a mixed-valence (MV) state is formed in a donor-iridium(III)-acceptor triad by a photoinduced electron transfer process. The resulting radical and intervalence charge transfer (IV-CT) absorptions cover a wide spectral range (3200-400 nm). These results were supported by spectroelectrochemistry, fs-time resolved pump-probe spectroscopy and assisted by TD-DFT calculations.

The synthesis and resolution of a class of chiral organic fluorophores, axially chiral 4,4-difluoro-4-bora-3a,4a-diaza-s-indacenes (Ax*-BODIPY), is described. Ax*-BODIPYs were prepared through a modular synthesis combined with a late stage Heck functionalisation. Resolution was achieved by preparative chiral HPLC. Absolute stereochemical assignment was performed by comparison of experimental EC...

Addition of CN(-) or F(-) to the B-functionalized quaterthiophene QTB induces a rapid change in the emission color from yellow to blue and blue-green, respectively, accompanied by a strong fluorescence turn-on. Structural analyses and TD-DFT calculations suggest that both the conformation of the conjugated backbone and the nature of the anion have a critical impact.

This paper has reported some theoretical results for the geometry optimization in ground state (S0) and first excited (S1), frontier molecular orbitals, global chemical reactivity descriptor, states, absorption emission spectra gas phase aqueous solution of protonated Adenosine diphosphate molecule. Also, intramolecular proton transfer process was between O37-H38∙∙∙N13 bonds. Then, obtained hav...

The electronic spectrum of the CUO molecule was investigated with the IHFSCC-SD (intermediate Hamiltonian Fock-space coupled cluster with singles and doubles) method and with TD-DFT (time-dependent density functional theory) employing the PBE and PBE0 exchange-correlation functionals. The importance of both spin-orbit coupling and correlation effects on the low-lying excited-states of this mole...