Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells.

A series of perylene diimide (PDI) derivatives have been investigated at the CAM-B3LYP/6-31G(d) and the TD-B3LYP/6-31+G(d,p) levels to design solar cell acceptors with high performance in areas such as suitable frontier molecular orbital (FMO) energies to match oligo(thienylenevinylene) derivatives and improved charge transfer properties. The calculated results reveal that the substituents slightly affect the distribution patterns of FMOs for PDI-BI. The electron withdrawing group substituents decrease the FMO energies of PDI-BI, and the electron donating group substituents slightly affect the FMO energies of PDI-BI. The di-electron withdrawing group substituents can tune the FMOs of PDI-BI to be more suitable for the oligo(thienylenevinylene) derivatives. The electron withdrawing group substituents result in red shifts of absorption spectra and electron donating group substituents result in blue shifts for PDI-BI. The -CN substituent can improve the electron transport properties of PDI-BI. The -CH3 group in different positions slightly affects the electron transport properties of PDI-BI.

Single-material solvent-sensitive actuator from poly(ionic liquid) inverse opals based on gradient dewetting.

A novel and reversible single-material solvent-sensitive actuator was developed from poly(ionic liquid) inverse opals based on a gradient wetting/dewetting process combining the strong hydrogen bonding interaction between the solvent and polymer. This study will provide an important insight for the design and fabrication of novel-type solvent-actuator materials.

Bis[tris(2,2'-bipyridyl-κ2N,N')cobalt(II)] cyclo-tetravanadate undecahydrate.

The title compound, [Co(C(10)H(8)N(2))(3)](2)[V(4)O(12)]·11H(2)O, is composed of two symmetry-related cations containing octahedrally coordinated Co(II) ions, a centrosymmetric [V(4)O(12)](4-) anion with an eight-membered ring structure made up of four VO(4) tetrahedra, and 11 solvent water molecules. The Co(II) cations and vanadate anions are isolated and build cation and anion layers, respectively. In addition, the title compound exhibits a three-dimensional network through intra- and intermolecular hydrogen-bond interactions between water molecules and O atoms of the anions, and the crystal structure is stabilized mainly by hydrogen bonds.

A two-dimensional Zn(II) coordination polymer constructed by benzotriazole-5-carboxylate and 1,4,8,9-tetraazatriphenylene.

Poly[[(µ(3)-benzotriazole-5-carboxylato-κ(4)N(1):N(3):O,O')(1,4,8,9-tetraazatriphenylene-κ(2)N(8),N(9))zinc(II)] 0.25-hydrate], {[Zn(C(7)H(3)N(3)O(2))(C(14)H(8)N(4))]·0.25H(2)O}(n), exhibits a two-dimensional layer structure in which the asymmetric unit contains one Zn(II) centre, one 1,4,8,9-tetraazatriphenylene (TATP) ligand, one benzotriazole-5-carboxylate (btca) ligand and 0.25 solvent water molecules. Each Zn(II) ion is six-coordinated and surrounded by four N atoms from two different btca ligands and one chelating TATP ligand, and by two O atoms from a third btca ligand, to furnish a distorted octahedral geometry. The infinite connection of the metal ions and ligands forms a two-dimensional wave-like (6,3) layer structure. Adjacent layers are connected by C-H...N hydrogen bonds. The solvent water molecules are located in partially occupied sites between parallel pairs of inversion-related TATP ligands that belong to two separate layers.

Water reduction and oxidation on Pt-Ru/Y2Ta2O5N2 catalyst under visible light irradiation.

Y(2)Ta(2)O(5)N(2) is presented as a novel photocatalyst with high activity for water splitting under visible-light irradiation in the presence of appropriate sacrificial reagents; the activity for reduction to H(2) is increased by the incorporation of Pt or Ru as a co-catalyst, with a significant increase in production efficiency when both Pt and Ru are present.