Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye.

Our study utilized an experimentally synthesized dye as a reference molecule, employing a donor-π linker-acceptor (D-π-A) framework for organic solar cells. The molecule featured a triazatruxene group linked with alkyl branches as the donor and ethynyl benzoic acid as the acceptor, connected through a derivative of benzothiadiazole as the π linker. To improve optoelectronic and photovoltaic properties, ten theoretically designed dyes (ZA1-ZA10) are proposed, differing from the reference (R) by modifying the terminal acceptor moiety.

Phytochemical profiling, biological activity, docking studies, and cytotoxicity assessments of Jacquin: An unexplored plant of the coffee family.

Jacquin is a flowering plant that belongs to the coffee family. As a rich source of polyphenols with significant antioxidant potential, may have health benefits. Therefore, in the current work, ethanolic extract of aerial parts and its n-hexane, ethyl acetate, and n-butanol soluble fractions were analyzed for their antioxidant potential and various enzyme inhibition properties.

Nanoclay Reinforced Ternary Blends Based on Biodegradable Polymers for Drug Delivery Application.

In this study, ternary blends based on chitosan, polyvinyl alcohol, and polyethylene glycol reinforced with organically modified montmorillonite (nanoclay) clay were synthesized. These ternary blends were evaluated as transdermal drug delivery patches using tramadol as a model drug. The FTIR study showed interaction among important functional groups and compatibility among the mixing components.

Nonfullerene Near-Infrared Sensitive Acceptors "Octacyclic Naphtho[1,2-:5,6-] Dithiophene Core" for Organic Solar Cell Applications: Molecular Engineering.

End-capped modification is an efficient approach for enhancing the power conversion efficiency of organic solar cells (OSCs). Herein, five novel acceptor molecules have been designed by end-capper modification of the recently synthesized molecule NTIC (). Different geometric and photovoltaic properties like frontier molecular orbital analysis, absorption maximum, transition density matrix analysis, reorganizational energy, binding energy, oscillator strength, energy of excitation, and charge transfer analysis of designed and reference molecules have been computed by employing density functional theory and time-dependent density functional theory.

Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications.

Organic solar cells (OSCs) with bulk heterojunction (BHJ) structures consisting of electron-donor and electron-acceptor materials have achieved impressive progress over the past decade, demonstrating their great potential in practical applications. In this study, we have designed five fullerene-free acceptor-based molecules containing indaceno-dithiophene as a central core moiety. We studied the optoelectronic features of these newly architecture molecules by using DFT and TD-DFT approaches.

Synthesis of Urease Inhibitory 2, 4-bis (4-cyanobenzyl)glycoluril using Sandmeyer Reaction and Density Functional Theory Investigation.

Aims: The aim of the present research was to synthesize glycoluril derivative 2,4-Bis(4- cyanobenzyl)glycoluril through a convergent scheme.

Background: For this purpose, Sandmeyer reaction procedure was employed for the synthesis of said compound. The structure of the pure compound was confirmed by using different spectroscopic techniques, such as 1HNMR, 13C-NMR and (HR-MS) Mass spectrometry.

Supramolecular Storage and Controlled Photorelease of an Oxidizing Agent using a Bambusuril Macrocycle.

The oxidizing ability of peroxodisulfate upon complexation inside the Bambusuril macrocycle cavity is inhibited. This dianionic agent can be released on demand from its stable 1:1 complex in water (log K =6.9 m ) by addition of a more strongly bound anion, such as iodide (log K =7.

pH Control on the Sequential Uptake and Release of Organic Cations by Cucurbit[7]uril.

Cucurbit[7]uril (CB7) is a macrocycle with the ability to form the most stable supramolecular complexes in water ever reported for an artificial receptor. Its use for the design of advanced functional materials is, however, very limited because there is no example of a fully reversible CB7 based supramolecular complex enabling repetitious dissociation/association controlled by external stimuli. We report the synthesis of a new ferrocene amino acid that forms with CB7 a 1:1 inclusion complex that is stable in submicromolar concentration at low pH but dissociates at high pH.

Real-time analysis of multiple anion mixtures in aqueous media using a single receptor.

Bambusuril-based receptors have been used in conjunction with (1)H NMR spectroscopy to recognize mixtures of inorganic anions in aqueous solutions. This was achieved by examining complexation-induced changes in the receptors' (1)H NMR fingerprints. This approach enables the simultaneous identification of up to 9 anions and the quantification of up to 5 anions using a single receptor in DMSO-d6 containing 5% D2O.

A bambusuril macrocycle that binds anions in water with high affinity and selectivity.

Synthetic receptors that function in water are important for the qualitative and quantitative detection of anions, which may act as pollutants in the environment or play important roles in biological processes. Neutral receptors are particularly appealing because they are often more selective than positively charged receptors; however, their affinity towards anions in pure water is only in range of 1-10(3)  L mol(-1) . The anion-templated synthesis of a water-soluble bambusuril derivative is shown to be an outstanding receptor for various inorganic anions in pure water, with association constants of up to 10(7)  L mol(-1) .

Dinuclear seven-coordinate Mn(II) complexes: effect of manganese(II)-hydroxo species on water exchange and superoxide dismutase activity.

Two dinuclear seven-coordinate manganese(II) complexes containing two pentaazamacrocyclic subunits, with imine or amine functionalities, respectively, have been synthesized and characterized in the solid state as well as in aqueous solutions of different pH, by performing X-ray structure analyses, SQUID, potentiometric, electron spray ionization-mass spectrometry (ESI-MS), electrochemical, and (17)O NMR water exchange measurements (varying temperature and pressure), and by determination of SOD activity. The two manganese(II) centers within the dinuclear structures behave independently from each other and similarly to the manganese centers in the corresponding mononuclear complexes. However, the dinuclear amine complex possesses increased complex stability and acidity of the coordinated water molecules (pK(a2) = 8.

Diversity-oriented synthesis of 1-hydroxy-2,4-benzodioates by regioselective [3+3] cyclocondensations of 1,3-bis(silyloxy)-1,3-butadienes with 3-alkoxy- and 3-silyloxy-2-alkoxycarbonyl-2-en-1-ones.

1-Hydroxy-3,5-dimethyl-2,4-benzodioates (4-hydroxyisophthalates) were prepared by [3+3] cyclocondensation of 1,3-bis(silyloxy)-1,3-butadienes with 3-ethoxycarbonyl-4-trimethylsilyloxy-3-penten-2-one which is synthesized from (symmetrical) ethyl 2-acetylacetoacetate. The [3+3] cyclization of 1,3-bis(silyloxy)-1,3-butadienes with 3-alkoxy-2-alkoxycarbonyl-2-en-1-ones, readily available by reaction of beta-ketoesters with trialkyl orthoformiates, provide a convenient and regioselective approach to a great variety of 3-substituted 1-hydroxy-2,4-benzodioates that are not readily available by other methods.

One-pot synthesis of 6-(thien-2-yl)- and 6-(fur-2-yl)salicylates based on regioselective [3 + 3] cyclocondensations of 1,3-bis(trimethylsilyloxy)-1,3-butadienes.

6-(Thien-2-yl) and 6-(fur-2-yl)salicylates are prepared by TiCl(4)-mediated [3 + 3] cyclocondensations of 1,3-bis(trimethylsilyloxy)-1,3-butadienes with 3-(thien-2-yl)- and 3-(fur-2-yl)-3-silyloxy-2-en-1-ones, respectively. The regioselectivity of the cyclization depends on the substitution pattern of the 3-silyloxy-2-en-1-one.

Hetero-Diels-Alder reaction of 1,3-bis(trimethylsilyloxy)-1,3-butadienes with arylsulfonylcyanides. Synthesis and antimicrobial activity of 4-hydroxy-2-(arylsulfonyl)pyridines.

Hetero-Diels-Alder reactions of 1,3-bis(silyloxy)-1,3-butadienes with arylsulfonylcyanides afforded a variety of 4-hydroxy-2-(arylsulfonyl)pyridines. Several derivatives show antimicrobial activity against Gram-positive bacteria.

New lipoxygenase-inhibiting constituents from Calligonum polygonoides.

Calligonolides A (1) and B (2), two new butanolides, and a new steroidal ester, 3, have been isolated from the whole plant of Calligonum polygonoides, together with four known compounds, tetracosan-4-olide, beta-sitosterol and its glucoside, and ursolic acid. Their structures were elucidated by spectroscopic and mass-spectrometric studies. Compounds 1-3 showed moderate inhibitory potential against lipoxygenase from soybean.

Synthesis of dibenzo[b,d]pyran-6-ones based on [3 + 3] cyclizations of 1,3-bis(silyl enol ethers) with 3-silyloxy-2-en-1-ones.

Functionalized dibenzo[b,d]pyran-6-ones were prepared by formal [3 + 3] cyclization of 1,3-bis(silyl enol ethers) with 3-silyloxy-2-en-1-ones or 1,1-diacetylcyclopropane to give functionalized salicylates, Suzuki cross-coupling reactions of the corresponding triflates, and subsequent BBr3-mediated lactonization. A second approach to dibenzo[b,d]pyran-6-ones relies on the [3 + 3] cyclization of 1,3-bis(silyl enol ethers) with 1-(2-methoxyphenyl)-1-(trimethylsilyloxy)alk-1-en-3-ones and subsequent BBr3-mediated lactonization.