11.2% Efficiency all-polymer solar cells with high open-circuit voltage

Herein,we fabricated all-polymer solar cells(all-PSCs)based on a fluorinated wide-bandgap p-type conjugated polymer PM6 as the donor,and a narrow bandgap n-type conjugated polymer PZ1 as the acceptor.In addition to the complementary absorption and matching energy levels,the optimized blend films possess high cystallinity,predominantly face-on stacking,and a suitable phase separated morphology.With this active layer,the devices exhibited a high V_(oc)of 0.96 V,a superior J_(sc)of 17.1 mA cm~(-2),a fine fill factor(FF)of 68.2%,and thus an excellent power conversion efficiency(PCE)of 11.2%,which is the highest value reported to date for single-junction all-PSCs.Furthermore,the devices showed good storage stability.After 80 d of storage in the N_2-filled glovebox,the PCE still remained over 90%of the original value.Large-area devices(1.1 cm~2)also demonstrated an outstanding performance with a PCE of 9.2%,among the highest values for the reported large-area all-PSCs.These results indicate that the PM6:PZ1 blend is a promising candidate for scale-up production of large area high-performance all-PSCs.     

Solving the 3-SAT problem based on DNA computing

The 3-SAT problem is an NP-complete problem, and many algorithms based on DNA computing have been proposed for solving it since Adleman's pioneering work. This paper presents a new algorithm based on the literal string strategy proposed by Sakamoto et al. Simulation results show that the maximal number of literal strings produced during the computing process is greatly reduced. Moreover, the length of the literal strings is also reduced from m to n at most.     

Synthesis and crystal structure of a molybdenum complex of fullerene, [Mo(η 2–C60)(CO)2(dpphen)(dbf)·0.63CS2] (dpphen = 4,7-diphenyl-1,10-phenanthroline; dbf = dibutyl fumarate)

The molybdenum complex [Mo( ²-C₆₀)(CO)₂(dpphen)(dbf)] (1) [dpphen = 4,7-diphenyl-1,10-phenanthroline; dbf = dibutyl fumarate] has been prepared and structurally characterized by X-ray diffraction analysis. In the molecule of (1), the coordination geometry of the Mo atom is distorted octahedral with the phen (1,10-phenanthroline) group of dpphen and two CO groups in the equatorial plane. The Mo atom binds in an ²-fashion to the C—C bonds of C₆₀and dbf. The two C—C bonds are almost mutually orthogonal.     

A Luminescent Cage‐Like Complex Constructed by Bidentate Pyridine‐Containing Ligand and Silver Nitrate

The cage‐like complex, Ag₄L₄(NO₃)₄ ( 1 ) [L = 1, 4‐bis(pyridine‐2‐ylmethoxy)benzene] was synthesized by the reaction of the flexible bidentate ligand and silver nitrate. It was characterized by elemental analysis, IR spectroscopy, TG, and single‐crystal X‐ray analysis. Complex 1 is reported as the first cage‐like cluster constructed by four nitrate anions bridging two [2+2] macrocycles. A blue luminescent emission and luminescent enhancement effect are observed in complex 1 .     

Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido‐Pyridine Boron Difluoride Dyes

The geometric and electronic structures and photophysical properties of anilido‐pyridine boron difluoride dyes 1 – 4 , a series of scarce 4,4‐difluoro‐4‐bora‐3a,4a‐diaza‐s‐indacene (BODIPY) derivatives with large Stokes shift, are investigated by employing density functional theory (DFT) and time‐dependent DFT (TD‐DFT) calculations to shed light on the origin of their large Stokes shifts. To this end, a suitable functional is first determined based on functional tests and a recently proposed index—the charge‐transfer distance. It is found that PBE0 provides satisfactory overall results. An in‐depth insight into Huang–Rhys (HR) factors, Wiberg bond indices, and transition density matrices is provided to scrutinize the geometric distortions and the character of excited states pertaining to absorption and emission. The results show that the pronounced geometric distortion due to the rotation of unlocked phenyl groups and intramolecular charge transfer are responsible for the large Stokes shift of 1 and 2 , while 3 shows a relatively blue‐shifted emission wavelength due to its mild geometric distortion upon photoemission, although it has a comparable energy gap to 1 . Finally, compound 4 , which is designed to realize the rare red emission in BODIPY derivatives, shows desirable and expected properties, such as high Stokes shift (4847 cm^?1), red emission at 660 nm, and reasonable fluorescence efficiency. These properties give it great potential as an ideal emitter in organic light‐emitting diodes. The theoretical results could complement and assist in the development of BODIPY‐based dyes with both large Stokes shift and high quantum efficiency.     

Establishment of a search library about benzylisoquinoline alkaloids based on selective separation on the binaphthyl column and standard analysis on C18 column

A search library about benzylisoquinoline alkaloids was established based on preparation of alkaloid fractions from Rhizoma coptidis, Cortex phellodendri, and Rhizoma corydalis. In this work, two alkaloid fractions from each herbal medicine were first prepared based on selective separation on the “click” binaphthyl column. And then these alkaloid fractions were analyzed on C18 column by liquid chromatography coupled with tandem mass spectrometry. Many structure‐related compounds were included in these alkaloids fractions, which led to easy separation and good MS response in further work. Therefore, a search library of 52 benzylisoquinoline alkaloids was established, which included eight aporphine, 19 tetrahydroprotoberberine, two protopine, two benzyltetrahydroisoquinoline, and 21 protoberberine alkaloids. The information of the search library contained compound names, structures, retention times, accurate masses, fragmentation pathways of benzylisoquionline alkaloids, and their sources from three herbal medicines. Using such a library, the alkaloids, especially those trace and unknown components in some herbal medicine could be accurately and quickly identified. In addition, the distribution of benzylisoquinoline alkaloids in the herbal medicines could be also summarized by searching the source samples in the library.     

Effect of cage size on the third‐order optical properties of endohedral metallofullerenes Sc3N@C2n (2n = 68, 70, 78, and 80): A theoretical study

Geometrical structures of the investigated endohedral metallofullerenes Sc₃N@C_2n (2n = 68, 70, 78, and 80) were optimized at the B3LYP/6‐31G* level. The analyses of electronic structures display that the contribution of fullerene cage to the lowest unoccupied molecular orbital decreases as the cage size increases. Based on the optimized structures, the time‐dependent density functional theory combined with the sum‐over‐states method was used to investigate their nonlinear optical properties. Calculated third‐order polarizabilities γ and two‐photon absorption (TPA) cross‐section δ do not present the monotone variation with the size of fullerene cage, with largest γ of 0.48 × 10^?34 esu for Sc₃N@C₇₈ in static state, and largest δ of 12.374 GM for Sc₃N@C₇₀ in the wavelength of 902.5 nm. However, the obtained TPA resonant peaks shift red with the size of fullerene cage. By analyzing the electronic origin of the third‐order optical properties, it is found that the charge transfers from the fullerene cage to the encapsulated Sc₃N cluster make important contributions to the studied properties. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Solvent-free copper-catalyzed N-arylation of amino alcohols and diamines with aryl halides

A simple and mild method for the coupling of aryl halides with amino alcohols and diamines is described. The reactions can be performed under ligand-free and solvent-free conditions, and generate the products in good yield.     

Enhanced Electrochemical Performances of LiFePO4/C via V and F Co-doping for Lithium-Ion Batteries

Based on the method of in situ polymerization synthesis combined with two-step sinter-ing process, LiFe_1-xV_x(PO₄)_(3-y)/₃F_y/C was prepared. The e ects of V and F co-doping on the structure, morphology, and electrochemical performances of LiFePO₄/C were in-vestigated by X-ray di raction, Fourier transform infrared spectra, scanning electron mi-croscope, charge/discharge tests, and electrochemical impedance spectroscopy, respectively. The results indicated that the V and F co-doping did not destroy the olivine structure of LiFePO₄/C, but it can stabilize the crystal structure, decrease charge transfer resistance, enhance Li ion di usion velocity, further improve its cycling and high-rate capabilities of LiFePO₄/C.     

Eosin Y as a Direct Hydrogen‐Atom Transfer Photocatalyst for the Functionalization of C−H Bonds

Eosin Y, a well‐known economical alternative to metal catalysts in visible‐light‐driven single‐electron transfer‐based organic transformations, can behave as an effective direct hydrogen‐atom transfer catalyst for C?H activation. Using the alkylation of C?H bonds with electron‐deficient alkenes as a model study revealed an extremely broad substrate scope, enabling easy access to a variety of important synthons. This eosin Y‐based photocatalytic hydrogen‐atom transfer strategy is promising for diverse functionalization of a wide range of native C?H bonds in a green and sustainable manner.