Exploring the photovoltaic properties of naphthalene-1,5-diamine-based functionalized materials in aprotic polar medium: a combined experimental and DFT approach.

In this study, a series of naphthalene-1,5-diamine-based donor chromophores (ND1-ND9) with A-D-A architecture was synthesized through a condensation reaction between amines and substituted aldehydes. Various spectroscopic techniques , FTIR, UV-Vis, HNMR and CNMR were performed for structural elucidation of naphthalene-1,5-diamine-based chromophores. Accompanying the synthesis, quantum chemical calculations were also accomplished at MPW1PW91/6-311G (d,p) functional of DFT/TD-DFT approaches to explore the photovoltaic properties of ND1-ND9 compounds.

Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics.

Non-fullerene organic compounds are promising materials for advanced photovoltaic devices. The photovoltaic and electronic properties of the derivatives (TTBR and TTB1-TTB6) were determined by employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) analyses using the M06/6-311G(d,p) functional. To enhance the effectiveness of fullerene-free organic photovoltaic cells, modifications were applied to end-capped acceptors by using strong electron-withdrawing moieties.

Exploration of the effect of multiple acceptor and π-spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework.

Herein, the indolonaphthyridine-based molecules (INDTD1-INDTD8) with A-π-A-π-A configuration were designed by the end-capped modification of INDTR reference with various acceptors. The density functional theory (DFT) and time-dependent DFT (TD-DFT) analyses at M06/6-31G(d,p) level were reported in this research to explore their optoelectronic and photovoltaic features. Their geometrical structures were initially optimized at the afore-said level and followed by various calculations such as the frontier molecular orbitals (FMOs), UV-Visible, density of states (DOS), transition density matrix (TDM), binding energy (E), open circuit voltage (V) and fill factor (FF).

Nanoscale Luminescence Imaging/Detection of Single Particles: State-of-the-Art and Future Prospects.

Single-particle-level measurements, during the reaction, avoid averaging effects that are inherent limitations of conventional ensemble strategies. It allows revealing structure-activity relationships beyond averaged properties by considering crucial particle-selective descriptors including structure/morphology dynamics, intrinsic heterogeneity, and dynamic fluctuations in reactivity (kinetics, mechanisms). In recent years, numerous luminescence (optical) techniques such as chemiluminescence (CL), electrochemiluminescence (ECL), and fluorescence (FL) microscopies have been emerging as dominant tools to achieve such measurements, owing to their diversified spectroscopy principles, noninvasive nature, higher sensitivity, and sufficient spatiotemporal resolution.

Influence of acceptors on the optical nonlinearity of 5-4-oxa-1,6,9-trithia-cyclopenta[]-as-indacene-based chromophores with a push-pull assembly: a DFT approach.

Herein, a series of compounds (TPD1-TPD6) having a D-π-A architecture was quantum chemically designed the structural modulation of TPR. Quantum chemical calculations were employed to gain a comprehensive insight into the structural and optoelectronic properties of the designed molecules at the M06/6-311G(d,p) level. Interestingly, all the designed chromophores displayed narrow energy gaps (2.

Mesoporous Cu-Doped Manganese Oxide Nano Straws for Photocatalytic Degradation of Hazardous Alizarin Red Dye.

The present work reports the photocatalytic degradation of alizarin red (AR) using Cu-doped manganese oxide () nanomaterials as catalysts under UV light irradiation. Cu-doped manganese oxides were synthesized by a very facile hydrothermal approach and characterized by energy dispersive X-ray spectroscopy, powder X-ray diffraction, scanning electron microscopy, Brunauer-Emmett-Teller analysis, UV-vis spectroscopy, and photoluminescence techniques. The structural, morphological, and optical characterization revealed that the synthesized compounds are nanoparticles (38.

Efficient Synthesis of Imine-Carboxylic Acid Functionalized Compounds: Single Crystal, Hirshfeld Surface and Quantum Chemical Exploration.

Two aminobenzoic acid based crystalline imines ( and ) were synthesized through a condensation reaction of 4-aminobenzoic acid and substituted benzaldehydes. Single-crystal X-ray diffraction was employed for the determination of structures of prepared Schiff bases. The stability of super molecular structures of both molecules was achieved by intramolecular H-bonding accompanied by strong, as well as comparatively weak, intermolecular attractive forces.

Removal of As(V) and Cr(VI) with Low-Cost Novel Virgin and Iron-Impregnated Banana Peduncle-Activated Carbons.

This work reports the investigation of activated carbons from virgin banana peduncle () and iron-impregnated banana peduncle () as adsorbents for the removal of As(V) and Cr(VI) ions from aqueous solutions. Both adsorbents were characterized through the point of zero charge, powder X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray, Brunauer-Emmett-Teller, and Fourier transform infrared spectroscopic techniques. The effects of initial pH, contact time, temperature, and initial concentration on metal ion adsorption were investigated.

Enriching NLO efficacy designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach.

Non-fullerene (NF)-based compounds have attracted much attention as compared to fullerene-based materials because of their promising optoelectronic properties, lower synthetic cost and greater stability. Usually, the end-capped groups have a promising impact in magnifying the nonlinear optical (NLO) characteristics in the non-fullerene molecules. Based on this, a series of new NLO active non-fullerene molecules (NFAD2-NFAD6) have been established.

Design, synthesis, crystal structure, cytotoxicity evaluation, density functional theory calculations and docking studies of 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE inhibitors.

A series of hydrazone derivatives of 2-(benzamido) benzohydrazide was designed, synthesized, and characterized utilizing FTIR, NMR and UV spectroscopic techniques along with mass spectrometry. Compound 10 was also characterized through X-ray crystallography. These synthesized compounds were assessed for their potential as anti-Alzheimer's agents by checking their AChE and BChE inhibition properties by analysis.

Microwave-Assisted Synthesis of (Piperidin-1-yl)quinolin-3-yl)methylene)hydrazinecarbothioamides as Potent Inhibitors of Cholinesterases: A Biochemical and In Silico Approach.

Alzheimer's disease (AD), a progressive neurodegenerative disorder, characterized by central cognitive dysfunction, memory loss, and intellectual decline poses a major public health problem affecting millions of people around the globe. Despite several clinically approved drugs and development of anti-Alzheimer's heterocyclic structural leads, the treatment of AD requires safer hybrid therapeutics with characteristic structural and biochemical properties. In this endeavor, we herein report a microwave-assisted synthesis of a library of quinoline thiosemicarbazones endowed with a piperidine moiety, achieved via the condensation of 6/8-methyl-2-(piperidin-1-yl)quinoline-3-carbaldehydes and (un)substituted thiosemicarbazides.

Synthesis, structure-activity relationship and molecular docking studies of 3-O-flavonol glycosides as cholinesterase inhibitors.

The prime objective of this research work is to prepare readily soluble synthetic analogues of naturally occurring 3-O-flavonol glycosides and then investigate the influence of various substituents on biological properties of synthetic compounds. In this context, a series of varyingly substituted 3-O-flavonol glycosides have been designed, synthesized and characterized efficiently. The structures of synthetic molecules were unambiguously corroborated by IR, H, C NMR and ESI-MS spectroscopic techniques.

Synthesis, structure-activity relationship and molecular docking of 3-oxoaurones and 3-thioaurones as acetylcholinesterase and butyrylcholinesterase inhibitors.

The present study describes efficient and facile syntheses of varyingly substituted 3-thioaurones from the corresponding 3-oxoaurones using Lawesson's reagent and phosphorous pentasulfide. In comparison, the latter methodology was proved more convenient, giving higher yields and required short and simple methodology. The structures of synthetic compounds were unambiguously elucidated by IR, MS and NMR spectroscopy.

Crystal structure of N,N'-(1,2-phenyl-ene)bis-(2-chloro-acetamide).

In the title compound, C10H10Cl2N2O2, the secondary amide groups are differently twisted relative to the benzene ring, with dihedral angles between the respective planes of 21.03 (2) and 81.22 (2)°.

5-Methyl-1-[(4-methyl-phen-yl)sulfon-yl]-1H-pyrazol-3-yl 4-methyl-benzene-sulfonate.

In the title compound, C(18)H(18)N(2)O(5)S(2), the tolyl rings are oriented at a dihedral angle of 16.15 (11)° with respect to one another. The 5-methyl-1H-pyrazol-3-ol ring is roughly planar (r.

2-[(2-Amino-phen-yl)sulfan-yl]-N-(4-meth-oxy-phen-yl)acetamide.

In the title compound, C(15)H(16)N(2)O(2)S, the dihedral angle between the 4-meth-oxy-aniline and 2-amino-benzene-thiole fragments is 35.60 (9)°. A short intra-molecular N-H⋯S contact leads to an S(5) ring.

Ethyl (3E)-3-[2-(4-bromo-phenyl-sulfon-yl)hydrazin-1-yl-idene]butano-ate.

The asymmetric unit of title compound, C(12)H(15)BrN(2)O(4)S, contains two mol-ecules (A and B), with slightly different conformations: the bromo-phenyl rings and the SO(2) planes of the sulfonyl groups are oriented at dihedral angles of 50.2 (2) (mol-ecule A) and 58.24 (7)° (mol-ecule B), and the ethyl acetate groups make dihedral angles of 63.

1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium chloride-thio-urea (1/1).

In the title compound, C(11)H(14)N(3)O(+)·Cl(-)·CH(4)N(2)S, the components are connected into a two-dimensional polymeric structure parallel to (001) via N-H⋯Cl, N-H⋯O, N-H⋯S and C-H⋯S hydrogen bonds. The dihedral angle between the phenyl and 2,3-dihydro-1H-pyrazole rings is 44.96 (7)°.

N-{4-[(5-Methyl-isoxazol-3-yl)sulfamo-yl]phen-yl}benzamide.

In the title compound, C(17)H(15)N(3)O(4)S, the five-membered isoxazole ring makes dihedral angles of 80.5 (2) and 81.3 (2)° with the two benzene rings, which form a dihedral angle of 39.

Cobinamides as structural probes in B12-biosynthesis: synthesis and spectroscopic analysis of isomers of Co alpha,Co beta-dicyanocobinamide.

Vitamin B(12) and its coenzyme forms are cobalamins (i.e., cobamides, 'complete' with a 5,6-dimethylbenzimidazole nucleotide base), in which the particular corrinoid moiety of the cobinamides is conjugated to alpha-ribazole-3'-phosphate via a phosphate-diester group.