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In the title compound, C(9)H(11)N(3)O(2)S, the thia-zine ring adopts a half-chair conformation. In the crystal structure N-H⋯N hydrogen bonds connect two mol-ecules into a centrosymmetric dimer, forming an R(2) (2)(6) ring motif. These dimers are further connected into chains by N-H⋯O and C-H⋯O hydrogen bonds.
Abstract Review: 123 refs.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In the title compound, C(14)H(10)O(2), the five-membered ring of the inden-1-one residue is almost planar (r.m.s. deviation = 0.035 Å). A twist about the single bond linking the two residues is evident [C-C-C-C torsion angle = -13.2 (5)°]. The three-dimensional architecture is stabilized by C-H⋯O (involving the trifurcated carbonyl O atom), C-H⋯π and π-π inter-actions [between the five- and six-membered rings of inden-1-one residues; ring centroid-centroid distance = 3.7983 (17) Å]. The sample studied was a non-merohedral twin; the minor component refined to approximately 36%.
The hyperpolarizabilities of five prototypical and four recently synthesized long-range charge-transfer (CT) organic compounds are calculated using short- and middle-range (SR and MR) hybrid functionals. These results are compared with data from MP2 and other DFT methods including GGAs, global hybrids, long-range corrected functionals (LC-DFT), and optimally tuned LC-DFT. Although it is commonly believed that the overestimation of hyperpolarizabilities associated with CT excitations by GGA and global hybrid functionals is the result of their wrong asymptotic exchange potential, and that LC-DFT heals this issue, we show here that SR and MR functionals yield results similar to those from LC-DFT. Hence, the long-range correction per se does not appear to be the key element in the well-known improved description of hyperpolarizabilities by LC-DFT. Rather, we argue that the inclusion of substantial amounts of Hartree-Fock exchange, which reduces the many-electron self-interaction error, is responsible for the relatively good results afforded by range separated hybrids. Additionally, we evaluate the effects of solvent and frequency on hyperpolarizabilities computed by SR and MR hybrids and compare these predictions with other DFT methods and available experimental data.
Al2O3 doped Mn3O4 nanomaterial was synthesized by low-temperature stirring method and applied as a catalyst for the degradation of organic pollutants under solar light for prospective environmental applications. The morphological and physiochemical structure of the synthesized solar photocatalyst was investigated by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), energy-dispersive spectroscopy (EDS), Fourier transform infrared spectroscopy (FT-IR), and X-ray photoelectron spectroscopy (XPS). FESEM showed a mixture of nanowires and aggregated nanoparticles. This Al2O3 doped Mn3O4 nanomaterial exhibited high solar photocatalytic degradation in a short time when applied to brilliant cresyl blue (BCB). Thus, the synthesized nanoparticles can be used as an efficient solar photocatalyst for the degradation of BCB.
In the molecule of the title compound, C20H13BrN2O, the tetrahydrobenzo[h]quinoline fused-ring system is buckled owing to the ethylene –CH2CH2– fragment, the benzene ring and the pyridine ring being twisted by 17.7 (1)°. The 4-substituted aromatic ring is bent away from the pyridine ring by 82.3 (1)° in order to avoid crowding the cyanide substituent. Two molecules are linked by a pair of N—H⋯O hydrogen bonds to form a centrosymmetric dimer.
It is highly attractive, but still remains challenging, to develop noble metal-free bifunctional electrocatalysts efficient for both the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in alkaline media. In this letter, we describe the rapid electroless deposition of amorphous Ni-B nanoparticle film on Ni foam (Ni-B/Ni foam) by alternative dipping of Ni foam into Ni precursor and reducing solutions. This Ni-B/Ni foam acts as an efficient and durable 3D catalytic electrode for water splitting, affording 100 mA cm(-2) at 360 mV overpotential for the OER and 20 mA cm(-2) at 125 mV overpotential for the HER in 1.0 M KOH, and its two-electrode electrolyzer demands a cell voltage of 1.69 V to afford 15 mA cm(-2) water-splitting current. Moreover, the catalyst loading can be easily tuned and this alternately dipping deposition technique works universally for other conductive substrates.
To search a new drug delivery excipient, this effort deals with the effects of cationic (hexadecyltrimethylammonium bromide, CTAB) and anionic (sodium dodecylbenzene sulfonate, SDBS) surfactants on the physicochemical properties of the anti-allergic drug (diphenhydramine hydrochloride, DPH). The tensiometric study has been done to find the nature of the interaction between drug and ionic surfactants. Numerous micellar, surface and conforming energetic parameters have been intended from this technique. Several physical models (Clint, Rubingh, Rosen, and Motomura) based on pseudo-phase approximation and regular solution theory, have been applied to compute these meaningful physical parameters. The DPH is a positively charged amphiphilic drug, while CTAB and SDBS are positively and negatively charged surfactants. It is experienced stronger attractive interaction of DPH with SDBS as compared to CTAB.
Purpose To discover new photochromic molecules suitable for various applications. Design/methodology/approach The synthesis of the new photochromic pyrazole derivatives was accomplished by reaction of tetracyanoquinodimethane (TCNQ) and pyrazoles in polar solvents such as dimethylformamide (DMF). Findings A new photochromic system had been developed and the synthesis and photochromic properties of three pyrazole derivatives upon irradiation with ultraviolet light were studies in different solvents. The photochromic and thermochromic properties were affected markedly upon changing the solvent polarity. The new materials gave colourless to deep yellow coloration upon irradiation with ultraviolet, rendering them suitable candidates for optical storage media using the region of 400 nm. Practical implications A new photochromic system had been developed via a simple method. The new compounds showed photochromic, thermochromic, and solvatochromic properties making them potential candidates for many applications such as sensors, optical data storage, sensors and heat sensitive materials. Originality/value The photochromic system was novel and hence the photochromic molecules were novel.
