Supramolecular clumps of μ-1,3-acetate bridges of Cd(II)-Salen complex: Synthesis, spectroscopic characterization, crystal structure, DFT quantization's, and antifungal photodynamic therapy.

The article divulges the crystal growth, synthesis, and X-ray structure characterization of one centrosymmetric cadmium complex, [Cd{CdL(μ-1,3-acetate)}] using Salen ligand (SL). The complex is further characterized using spectroscopic and analytical techniques, including DRS, SEM-EDX, PXRD, and ICP-MS. The crystallographic study showed that the complex has a monoclinic space 2/.

Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer.

In this study, we report on the green fluorescence exhibited by nitrobenzofurazan-sulfide derivatives (NBD-S, = 1-4). The optical responses of these studied compounds in a polar methanol solvent were simulated by the use of time-dependent density functional theory (TD-DFT) employing the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) functional along with the 6-31G(d,p) basis set. The computed energy and oscillator strength () results complement the experimental results.

Investigation of J-Aggregates of 2,3,7,8,12,13,17,18-Octabromo-5,10,15,20-tetrakis(4-sulfonatophenyl) Porphyrin in Aqueous Solutions.

The highly distorted water-soluble 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin (BrTPPS) is readily protonated under acidic pH, forming the diacid HBrTPPS and subsequently the zwitterionic HBrTPPS, which eventually evolves into J-aggregates. These latter species exhibit a relevant bathochromic shift with respect to the monomer with a quite sharp band due to motional narrowing. The depolarization ratio measured in resonant light scattering spectra allows estimating a tilt angle of ~20° of the porphyrins in the J-aggregate.