Six new Re(i) complexes of the general formula [ReCl(CO)3(4'-R-terpy-κ(2)N)] with 2,2':6',2''-terpyridine-based ligands have been synthesized and characterized by IR, NMR ((1)H and (13)C), UV-Vis spectroscopy and single crystal X-ray analysis. The luminescent properties of [ReCl(CO)3(4'-R-terpy-κ(2)N)] were studied in solution and solid state, at 298 and 77 K, respectively. To obtain detailed i...

The type 1 (T1) or blue Cu (BC) proteins are a highly studied group of electron transfer (ET) active sites in bioinorganic chemistry. In this review, we cover several more recent results which extend the understanding of the geometric and electronic structure of these interesting Cu ET sites. Spectroscopicmethods in tandemwithdensity functional theory (DFT) and timedependent-DFT (TD-DFT) calcul...

N-oxides of N-heteroaromatic compounds find widespread applications in various fields chemistry. Although the strictly planar aromatic structure 1,10-phenanthroline (phen) is expected to induce unique features corresponding N-oxides, so far potential these has not been explored. In fact, appropriate procedure reported for synthesizing derivatives phen. Now, we provide a straightforward method s...

A new family consisting of three luminescent neutral Ir(III) complexes with the unprecedented [Ir(C^N^C)(N^N)Cl] architecture, where C^N^C is a bis(six-membered) chelating tridentate tripod ligand derived from 2-benzhydrylpyridine (bnpy) and N^N is 4,4'-di-tert-butyl-2,2'-bipyridine (dtBubpy), is reported. X-ray crystallography reveals an unexpected and unusual double C-H bond activation of the...

Coumarin-based dyes have been successfully used in dye-sensitized solar cells, leading to photovoltaic conversion efficiencies of up to about 8%. Given the need to better understand the behavior of the dye adsorbed on the TiO₂ nanoparticle, we report results of density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of several coumarin-based dyes, as well as complex systems cons...

Aromatic groups were incorporated into 9H-9-silafluorene units at the 9-position (mono-9H-silafluorenes) and 9,9'-positions (di-9H-9-silafluorenes). The aryl substituents showed weak conjugation to the 9H-9-silafluorene for 9-aryl substituted ones 1-7 and a 9,9'-phenylene substituted one (compound 8) and they exhibited similar absorption and emission spectra. The 9H-9-silafluorene 10 containing...

We report experimental spectra in the mid-infrared (IR) and near-IR for a series of dibenzoacenes isolated in Ar matrices. The experiments are supported by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations with both vibrational and electronic transitions studied. For the neutrals, we find good agreement between the experimental and B3LYP and BP86 results for all speci...

The development of photoprotective agents presents a growing interest due to skin disorders, e.g., cancer. In order obtain natural-based compounds with potential activity, we promote the synthesis and extensive characterization butylchalcone derivative (E)-3-(4-butylphenyl)-1-(4-methylphenyl)-prop-2-en-1-one (BMP). Moreover, carried out comparative analysis two chalcones bearing methyl (BMP) br...