Computational engineering to enhance the photovoltaic by end-capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D-A materials

Organic photovoltaic solar cells are being designed to offer a low energy photovoltaic (PV) solution. Optimizing the molecular backbone is one the most important technique for improving the photovoltaic characteristic of A-D-A type small active layer molecules. Herein, we have designed and theoretical characterized six new molecules by end-capped and bridging core modifications of recently synthesized molecule BFHIC-4F. Enhancement in photovoltaic, optoelectronic and physio-chemical properties of newly designed molecules are seen by doing such modifications. Different advanced quantum chemical techniques have been employed to evaluate the performance of newly planned molecules. Large open circuit voltage and narrow band gap suggested that the designed molecules are efficient aspirants for solar cell applications. Moreover, maximum absorption capability in near-infra-red (NIR) region is observed for these newly designed molecules. To sum up, outcomes of all analyses advocated that the designed molecules are efficient candidates for solar cell applications.     

Synthesis, characterization, and electrochemical properties of self-assembled leaf-like CuO nanostructures

A simple hydrothermal process was used to synthesize the assembled leaf-like copper oxide (CuO) from copper hydroxide and urea in aqueous solution. The field emission scanning electron microscopy revealed that the individual CuO leaf-like nanostructure has a dimension of about 0.5–1.5 μm in length, 50–70 nm in thickness, and 80–110 nm in width, respectively. These CuO nanostructures were structurally characterized by X-ray diffraction and Raman spectroscopy, which showed that the CuO nanostructures prepared from the hydrothermal process have high crystalline properties with a monoclinic structure. X-ray photoelectron spectroscopy studies confirmed that the as-prepared sample is composed of CuO, which is consistent with X-ray diffraction patterns. The CuO nanostructures were used as electrode materials for lithium-ion batteries, demonstrating electrochemical properties of a high initial discharge capacity of approximately 1,028 mAh/g along with good cycle stability.     

Comparative vapour phase FTIR spectra and vibrational assignment of manganese pentacarbonyls derivatives of the type XMn(CO)5: (where X=Br, Cl, I, H, D, CH3, CD3, CF3)

The infrared spectra of pure Mn(CO)(5)X in the region 4000-400 cm(-1) has been obtained in the vapour phase. The observed spectrum has been analyzed to distinguish the fundamental frequencies, the rotational-vibrational and structure, and overtone and combination frequencies. The assignment of the observed vapour phase frequencies to the fundamental modes of vibration has been made on C(4V) symmetry. The weak peaks due to XMn(CO)(4)((13)CO) molecules have been measured and assigned for all molecules. This study provides a comprehensive comparison of these compounds, with all of these data the assignment of frequencies is reviewed and a set of quite unambiguous assignments made. The significant finding in this regards are that, it is not necessary to assume lower than C(4V) symmetry for XMn(CO)(5) as has been done in previous consideration of some infrared spectrum of these compounds.     

Separation of no-carrier-added radioactive scandium from neutron irradiated titanium

In this work, sorption of Ni(II) from aqueous solution to goethite as a function of various water quality parameters and temperature was investigated. The results indicated that the pseudo-second-order rate equation fitted the kinetic sorption well. The sorption of Ni(II) to goethite was strongly dependent on pH and ionic strength. A positive effect of HA/FA on Ni(II) sorption was found at pH < 8.0, whereas a negative effect was observed at pH > 8.0. The Langmuir, Freundlich, and D-R models were applied to simulate the sorption isotherms at three different temperatures of 293.15 K, 313.15 K and 333.15 K. The thermodynamic parameters (ΔH ⁰, ΔS ⁰ and ΔG ⁰) were calculated from the temperature dependent sorption, and the results indicated that the sorption was endothermic and spontaneous. At low pH, the sorption of Ni(II) was dominated by outer-sphere surface complexation or ion exchange with Na⁺/H⁺ on goethite surfaces, whereas inner-sphere surface complexation was the main sorption mechanism at high pH.     

Two strong emitting coordination polymers with chain and ladder structures

Two coordination polymers [Zn(Cabo)₂(EtOH)₂(4,4-Bipy)] _n (1), and [Zn₂(Cabo)₂(NO₃)₂(4,4-Bipy)₂] _n (2) (Cabo = carbazolylacetate, 4,4-Bipy = 4,4-bipyridine) with chain and ladder structures, respectively, were prepared and characterized by X-ray single-crystal structural analysis. The results showed that the different anions of metal salts have a large effect on the construction of coordination frameworks. Both complexes show strong emissions in the solid state as well as high thermal stability.     

11‐Methyl‐12a‐phenyl‐9a,12a‐di­hydro­phenanthro­[9′,10:5,6][1,4]­dioxino­[2,3‐d]­thia­zole

In the title compound, C₂₄H₁₇NO₂S, the dioxine and thia­zoline rings are distorted from planarity towards a half‐chair and an envelope conformation, respectively. The configurations of the dioxine ring, the thiazoline ring and the attached phenyl ring are conditioned by the sp³ state of the two bridgehead C atoms. The phenanthrene system is nearly coplanar with the dioxine ring, while the attached phenyl ring is orthogonal to the thia­zoline ring.     

Hexa­methyl­enetetraminium 2,4,6‐tri­nitro­phenolate

In the title complex, the 1:1 ionic adduct of hexa­methyl­enetetraminium and 2,4,6‐tri­nitro­phenolate, C₆H₁₃N₄⁺·­C₆H₂N₃O₇^?, the cation acts as a donor for bifurcated hydrogen bonds to the O atoms of the phenolate and one of the nitro groups of the 2,4,6‐tri­nitro­phenolate anion. The crystal structure is built from sheets of cations and anions, and is stabilized by intermolecular C—H?O and C—H?π interactions.     

The ternary complex 4‐(2‐pyridyl)pyridinium–3,5‐di­nitro­benzoate–3,5‐di­nitro­benzoic acid (1/1/1)

In the title ternary complex, C₁₀H₉N₂⁺·C₇H₃N₂O₆^?·C₇H₄N₂O₆, the pyridinium cation adopts the role of the donor in an intermolecular N—H?O hydrogen‐bonding interaction with the carboxyl­ate group of the 3,5‐di­nitro­benzoate anion. The mol­ecules of the ternary complex form molecular ribbons perpendicular to the b direction, which are stabilized by one N—H?O, one O—H?O and five C—H?O intermolecular hydrogen bonds. The ribbons are further interconnected by three intermolecular C—H?O hydrogen bonds into a three‐dimensional network.     

Preparation, Crystal Structure and Properties of a Pentametallic 3-Ferrocenyl-2-crotonic acid-Bridged Copper（Ⅱ） Complex

The synthesis and characterization of the copper (II) complex [Cu₂(OOCCH = C(CH₃)Fc)₃(phen)₂]CIO₄ · 2H₂O (1) are reported. The structure of the complex was determined by single‐crystal X‐ray analysis. The compound crystallizes in the monoclinic system, space group Pc, with Z =2, a = 1.2799(4) nm, b =0.9969 (4) nm, c = 2.5228 nm, and β = 91.576 (1) °. The cationic part of 1 indicates a penametallic core in which three 3‐ferrocenyl‐2‐crotonic acid salt (FCA) groups act as (O, O') bridging ligands between two copper (II) ions with a square‐pyramidal environment. Cyclic voltammetric experiments in acetonitrile have been performed mainly to examine the Fe(II) → Fe(III) one‐electron oxidation in FCA and its complex. The variable‐temperature magnetic susceptibility measurements revealed very weak intramolecular anti‐ferromagnetic coupling. Fitting parameters are 2J = ‐0.2 cm^?1, g = 2.114, and θ = 0K.