Designing spirobifullerene core based three-dimensional cross shape acceptor materials with promising photovoltaic properties for high-efficiency organic solar cells

The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) ₄ and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, open-circuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules ( H1-H5 ) is calculated and compared with reference ( R ) acceptor molecule SF(BR) ₄ . The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5 . The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5 . It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) ₄ acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells.     

Preparation and dispersion stability of aqueous metal oxide nanofluids for potential heat transfer applications: a review of experimental studies

Journal of Thermal Analysis and Calorimetry - Nanofluids have recently attracted attention of many researchers due to their growing potential applications in heat transfer devices. They possess...     

Determination of polyphenol component fractions and integral antioxidant capacity of Syrian aniseed and fennel seed extracts using GC–MS,HPLC analysis,and photochemiluminescence assay

The chemical components of both Syrian aniseed and fennel seeds collected from Idlib and Aleppo regions were identified using GC/MS spectrometry. Thirty-four component fractions representing an average of 98.5% of anise seed extract were characterized. The major average components were (E)-Anethole, Estragole, Limonene, Fenchone, Linalool, para-Anisaldehyde, (Z)-Anethole, and methyl chavicol. Also, thirty-one component fractions representing an average of 99.46% of fennel seed extract were identified. The major components were α-Pinene, α-Phellandrene, Fenchone, Methyl chavicol, Estragole, (Z)-Anethole, Limonene, 1,8-Cineole, Anisole-p-allyl, E,E-Farnesene, Estragole, (E)-Anethole, Anisaldehyde, and Carvacrol. The extract of aniseed was characterized by higher amounts of trans-anethole (52.2%) than fennel extract (38.3%). The integral antioxidant capacity (IAC) of two different extracts from both aniseed and fennel seeds have been determined using photochemiluminescence assay (PCL). The sum of antioxidant capacity (IAC) of hydrophilic and hydrophobic components in both aniseed and fennel seeds was determined, as a total equivalent per gram of dry material (nmolTE/gDM) at 166.69 ± 0.42 and 363.28 ± 1.11 nmol for hydrophilic and hydrophobic components, respectively. Eight major phenolic compounds known as possible antioxidant sources with their concentrations have been identified in both aniseed and fennel seeds by HPLC and GC–MS analysis.     

In vitro anticancer activity of binuclear Ru(II) complexes with Schiff bases derived from 5-substituted salicylaldehyde and 2-aminopyridine with notably low IC50 values

The binuclear Ru(II) complexes with Schiff bases derived from 5-chlorosalicyladehyde and 2-aminopyridine and its 5-substituted salicylideneimine homologues were tested in vitro against cervical carcinoma (HeLa), metastatic colorectal adenocarcinoma (SW620), lung adenocarcinoma (A549), breast adenocarcinoma (MCF-7), and human lung fibroblast (WI-38) cell lines. All compounds showed strong antiproliferative activity with extremely low IC₅₀ values. The compounds expressed strong activity against gram-positive bacteria, Staphylococcus aureus and Enterococcus faecalis.     

Heteroleptic ruthenium bioflavonoid complexes: from synthesis to in vitro biological activity

Heteroleptic ruthenium(II) bioflavonoid complexes of quercetin, morin, chrysin, and 3-hydroxyflavone were prepared and their interaction with CT DNA and BSA along with antioxidant and in vitro anticancer and antimicrobial activities was investigated. The formulation and characterization of complexes were achieved through elemental and thermal analysis, mass spectrometry, ¹H NMR spectroscopy along with infrared, electronic absorption, and emission spectroscopy as well as square-wave voltammetry, and magnetic and conductivity measurements. Ruthenium(II) is octahedrally coordinated in cationic complex species to two bidentate diimine ligands (2,2′-bipyridine or 1,10-phenanthroline) and one bidentate monobasic flavonoid ligand through 3,4-site of quercetin, morin, and 3-hydroxyflavone or 4,5-site of chrysin. Complexes bind CT DNA by intercalation and binding constants comparable to ethidium bromide or 10 times higher. Binding constants of complexes to BSA were several times higher compared to ibuprofen and diazepam, and suggest that the complexes have a strong affinity to BSA. Antioxidant activity tests showed that the complexes are more potent in terms of radical inhibition compared to the parent flavonoids. Cytotoxic testing revealed that the Ru(II) complex of quercetin with 2,2′-bipyridine co-ligand has good selectivity to breast adenocarcinoma, while the complex of 3-hydroxyflavone with 2,2′-bipyridine co-ligand showed strong cytotoxicity toward all tested cell lines with IC₅₀ ～ 1 μM. All complexes showed moderate activity toward Acinetobacter baumannii, while the Ru(II) complex of 3-hydroxyflavone with 2,2′-bipyridine showed excellent activity toward MRSA and Candida albicans.     

Stochastic upscaling of random microstructures

In this work we present an upscaling technique for multi-scale computations based on random microstructures modelled as realisations of lognormally distributed random fields, or described by randomly distributed inclusions in a homogeneous matrix. Their corresponding coarse-scale model parameters are considered as uncertain, and are approximated by random variables, the distributions of which are obtained via polynomial chaos based Bayesian procedures in which the fine-scale energy is used as an observation. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Solanopubamine,a rare steroidal alkaloid from Solanum schimperianum: Synthesis of some new alkyl and acyl derivatives,their anticancer and antimicrobial evaluation

Solanopubamine (3β-amino-5α, 22αH, 25βH-solanidan-23β-ol), a steroidal alkaloid was isolated from the alkaloidal fraction of Solanum schimperianum in significant yield. Its structure was established by IR, positive ESI-MS, 1D and 2D NMR. The presence of -3β-NH₂ and -23β-OH groups was achieved through methylation, acetylation or coupling with octadecanoic and undec-11-enoic acids to produce six derivatives (2–7). Their structures were confirmed by spectroscopic analyses. Solanopubamine and semi-synthetic analogs are investigated for their in vitro cytotoxicity against a panel of human cancer cell lines and anti-microbial activity. Solanopubamine showed good antifungal activity only against Candida albicans and C. tenuis with MIC of 12.5 μg/mL. Semi-synthesized compounds (2–7) have failed to show anti-tumor and anti-microbial activities.