Zinc phthalocyanine absorbance in the near-infrared with application for transparent and colorless dye-sensitized solar cells

Transparent and colorless solar cells are attractive new photovoltaic devices as they could bring new opportunities to harness sunlight energy and particularly for their integration in windows. In this work, a new zinc phthalocyanine was synthesized and investigated as sensitizer in dye-sensitized solar cell (DSSC) for this purpose. The zinc phthalocyanine features a benzoic acid anchoring group and six thio(4-tertbutylphenyl) substituents in ${\alpha }$ position of the phtalocyanine. The dye was characterized by absorption and emission spectroscopy and by electrochemistry. The physico-chemical properties show that the dye fulfills the criteria for such an application. A detailed computational study indicates that the electronic communication with $\mathrm{TiO}_{2}$ conduction is weak owing to the absence of overlapping of the wavefunctions of the dye with those of the $\mathrm{TiO}_{2}$ semiconductor. The photovoltaic performances of the zinc phthalocyanine were measured in $\mathrm{TiO}_{2}$-based DSSC that revealed inefficient electron injection, which certainly can be explained by the weak electronic coupling of the dye with $\mathrm{TiO}_{2}$ that limits electron injection efficiency. A strategy is proposed to make better-performing sensitizers

Interpreting Aromaticity and Antiaromaticity through Bifurcation Analysis of the Induced Magnetic Field

Abstract In all molecules, a current density is induced when the molecule is subjected to an external magnetic field. In turn, this current density creates a particular magnetic field. In this work, the bifurcation value of the induced magnetic field is analyzed in a representative set of aromatic, non‐aromatic and antiaromatic monocycles, as well as a set of polycyclic hydrocarbons. The results show that the bifurcation value of the ring‐shaped domain adequately classifies the studied molecules according to their aromatic character. For aromatic and nonaromatic molecules, it is possible to analyze two ring‐shaped domains, one diatropic (inside the molecular ring) and one paratropic (outside the molecular ring). Meanwhile, for antiaromatic rings, only a diatropic ring‐shaped domain (outside the molecular ring) is possible to analyze, since the paratropic domain (inside the molecular ring) is irreducible with the maximum value (attractor) at the center of the molecular ring. In some of the studied cases, i. e., in heteroatomic species, bifurcation values do not follow aromaticity trends and present some inconsistencies in comparison to ring currents strengths, showing that this approximation provides only a qualitative estimation about (anti)aromaticity

Valeriana pilosa Roots Essential Oil: Chemical Composition, Antioxidant Activities, and Molecular Docking Studies on Enzymes Involved in Redox Biological Processes.

Valeriana pilosa is usually employed in Peruvian folk medicine in the form of infusion to treat stomach pain, and has antispasmodic, relaxing, sleep-promoting, and sedative properties, as well as is an anti-inflammatory. In this study, Valeriana pilosa essential oil (VPEO) was obtained by hydrodistillation, analyzed by GC and GC/MS, and 47 compounds were identified. Major oil components were α-patchoulene (5.8%), α-humulene (6.1%), seychellene (7.6%), and patchoulol (20.8%). Furthermore, we assessed the in vitro antioxidant activities, molecular docking, and Ligand Efficiency studies on enzymes involved in cellular redox pathways such as CYP2C9, catalase, superoxide dismutase, and xanthine oxidase. Essential oil antioxidant activities were assessed by FRAP, ABTS•+, and DPPH• radical scavenging activity. VPEO displays high antioxidant activity as compared to essential oils of Valeriana jatamansi and Valeriana officinalis oil roots. In addition, molecular docking and ADMET prediction was employed to compare the absorption, metabolism, and toxicity properties of Valeriana pilosa compounds. In the molecular docking studies, limonene, p-cimene, carvone, α-cubebene, cyclosativene, α-guaiene, allo-aromadendrene, valencene, and eremophyllene were the compounds with the best docking score on CYP2C9 and xanthine oxidase. Thus, volatile components of Valeriana pilosa could be associated with the detected antioxidant activity, acting as putative inhibitors of CYP2C9 and xanthine oxidase