Nonlinear optical properties, synthesis, structures and spectroscopic studies of N-(4-nitrobenzylidene)-o-fluoroamine and N-(3-nitrobenzylidene)-p-fluoroamine

N-(4-nitrobenzylidene)-o-fluoroamine (1) and N-(3-nitrobenzylidene)-p-fluoroamine (2) have been synthesized. The crystal structures of both compounds have been defined by X-ray diffraction analysis, and characterized by FT-IR and UV-visible instrumental methods. The recorded spectrum by UV-visible spectroscopy for the investigated compounds show good transparency in the visible region, and have solvatochromic behavior in the UV region, implying nonzero microscopic first hyperpolarizability. We also report ab initio quantum chemical calculations of the electric dipole moments (mu) and the first hyperpolarizabilities (beta) of the studied compounds. Our results suggest that the investigated ligands might have microscopic nonlinear optical (NLO) behavior with nonzero values.     

Synthesis,computational, experimental antimicrobial activities and theoretical molecular docking studies of (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzenesulfonamide

The compound (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzene sulfonamide (5NVTH) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. The compound theoretical study was done by using DFT. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NBO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the 5NVTH molecule. Auto-dock suite is used for molecular docking study and discovery studio is used for analyzing the docking results. Antimicrobial activity studies indicate the compound Klebsiella pneumonia and Candida albicans have good antibacterial and antifungal activity compared to positive control and other microorganisms.     

The crystal and molecular structures of the diastereomeric (4Z)- and (4E)-3-oxo-2,3-dihydrobilatrienes-abc

The molecular and crystal structures of two diastereomeric 3-oxo-2,3-dihydrobilatrienes-abc1 and2 are determined at low (1, 2) and room temperature (2). The configurations at the exocyclic double bond in position 4 are found to be (Z) for1 and (E) for2. Tautomerism, conformation and crystal packing of1 and2 can be understood on the basis of the pattern of intra- and intermolecular hydrogen bonds. Compared to1, a more open helix conformation is found for the (E) diastereomer2. An analysis of crystallographically observed temperature factors of2 yields the result that the highest flexibility is found for the saturated lactam ring.Herrn Prof.Josef Schurz zum 60. Geburtstag gewidmet.     

Third-order nonlinear optical properties of azo dye attached polymers

Third-order nonlinear optical properties of a disazo dye attached polymer (3R) were evaluated and compared with that of a monoazo (Disperse Red 1) dye attached polymer (2R). The third-order nonlinear optical coefficient (ξ⁽³⁾) of the 3R is more than three times higher than that of the 2R over the fundamental wavelengths between 1.5 and 2.0 μm. This is explained by π-conjugation elongation. For both polymers, the ξ⁽³⁾ dependence on the fundamental wavelength corresponds to their absorption spectra. This is attributable to a three-photon resonance effect. At the 1.50 μm resonant wavelength, the maximum ξ⁽³⁾ of 4.8 × 10^-11 esu is obtained for 3R at a dye content of 17 mol%.     

Synthesis and Crystal Structure of（2E,6E）-2,6-bis（2,3-dimethoxybenzylidene）cyclohexanone

The new title compound (2E,6E)-2,6-bis(2,3-dimethoxybenzylidene)cyclohexanone (C 24 H 26 O 5,M r=394.45) has been synthesized,and its crystal structure was studied.The title compound crystallizes in the orthorhombic system,space group Pca2 1 with a=17.536(2),b=14.8515(16),c=8.0512(9),V=2096.8(4) 3,Z=4,D c=1.250 g/cm 3,λ=0.71073,μ=0.087 mm-1 and F(000)=840.The structure was solved by direct methods and refined to R=0.0533 and wR=0.1248 from 2727 observed reflections (I > 2σ(Ⅰ)).The title molecules are connected through hydrogen bonds to generate a 3-D supramolecule.The preliminary biological tests showed definitely biological activity for the title compound.     

(E)-2-(2-(1-(4-氯苯基)-3,5-二甲基-吡唑-4-基)乙烯基)-8-羟基喹啉的合成及光学性质

利用缩合反应合成了(E)-2-(2-(1-(4-氯苯基)-3,5-二甲基-吡唑-4-基)乙烯基)-8-羟基喹啉,利用质谱仪、核磁共振谱仪及红外光谱仪表征了其结构;并测定了其紫外光谱和荧光光谱.结果表明,所合成的8-羟基喹啉化合物在253.5 nm、303 nm和338.5 nm处出现紫外吸收峰;当激发光波长为225 n...     

DFT Study of Adsorption of (4E,6E)-4-(4-Hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine on BN(6,6-8) Nanotube

Russian Journal of Physical Chemistry A - In the current study, the adsorption properties of the molecule (4E,6E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine (AZO) on...     

Third-order nonlinear optical properties of an ultrathin film containing a porphyrin derivative

An ultrathin nanoscopic multilayer film has been fabricated through the electrostatic layer-by-layer self-assembly of negatively charged 5,10,15,20-tetrakis(3,4,5-trihydroxyphenyl)porphyrin (DHP) and oppositely charged polyethylenimine (PEI). UV-vis spectra showed a continuous and uniform deposition process of PEI and DHP. The film structure was characterized by small-angle X-ray diffraction measurement and AFM images. The nonlinear optical properties of ultrathin film were studied by Z-scan technique with laser duration of 8 ns at a wavelength of 532 nm. The film sample exhibited strong nonlinear saturated absorption and a self-defocusing effect. The nonlinear absorption coefficient and refractive index of the self-assembly ultrathin film are -9.7 x 10(-5) m/W and -7.56 x 10(-12) m(2)/W, respectively.     

Synthesis, crystal structures, linear and nonlinear optical properties, and theoretical studies of (p-R-phenyl)-, (p-R-phenylethynyl)-, and (E)-[2-(p-R-phenyl)ethenyl]dimesitylboranes and related compounds

The (p-R-phenyl)dimesitylboranes (R=Me(2)N, MeO, MeS, Br, I), (p-R-phenylethynyl)dimesitylboranes (R=Me(2)N, MeO, MeS, H), (E)-[2-(p-R-phenyl)ethenyl]dimesitylboranes (R=Me(2)N, H(2)N, MeO, MeS, H, CN, NO(2)), (E)-[2-(2-thienyl)ethenyl]dimesitylborane, and (E)-[2-(o-carboranyl)ethenyl]dimesitylborane have been prepared through the reaction of the appropriate p-R-phenyl- and p-R-phenylethynyllithium reagents with dimesitylboron fluoride and by hydroboration of the appropriate p-R-phenylacetylene, 2-ethynylthiophene, and o-ethynylcarborane with dimesitylborane. Their UV/Vis absorption and emission spectra have been recorded in a range of solvents with the fluorescence maxima of the donor-substituted compounds in particular exhibiting large bathochromic shifts in highly polar solvents, indicative of charge transfer leading to large dipole moments in the excited state. The molecular structures of the (p-R-phenyl)dimesitylboranes (R=Me(2)N, MeO, MeS, Br, I), the (E)-[2-(p-R-phenyl)ethenyl]dimesitylboranes (R=Me(2)N, H(2)N MeO, MeS, H), (p-R-phenylethynyl)dimesitylborane (R=Me(2)N), and (E)-[2-(2-thienyl)ethenyl]dimesitylborane, which have been determined from single-crystal X-ray diffraction measurements, offer evidence of increased conjugation in the ground state with increased donor strength of the R substituent. Their first- and second-order molecular hyperpolarizabilities have been obtained from EFISH and THG measurements, the first-order hyperpolarizabilities being largest for the strongest R-substituent donors. AM1 calculations have been performed on these compounds, showing reasonable agreement with the experimentally obtained bond lengths and hyperpolarizabilities, as well as on several related hypothetical compounds containing multiple C==C bonds, most of which are proposed to have even larger hyperpolarizabilities.     

Synthesis,Crystal Structure and Antitumor Activity of(E)-N-(4-Fluorobenzylidene)-3-(methylthio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine

The crystal structure of the title compound(E)-N-(4-fluorobenzylidene)-3-(methylthio)-5-(3,4,5-trimethoxyphenyl)-4 H-1,2,4-triazol-4-amine(C_(19)H_(19)FN_4O_3S,Mr = 402.44) was synthesized,and its structure was characterized by 1 H-NMR,13 C-NMR,ESI-MS and single-crystal X-ray diffraction.The crystal belongs to the triclinic system,space group P1 with a = 9.228(13),b = 10.364(14),c = 10.641(14) ?,α = 85.323(3),β = 75.172(2),γ = 80.903(3)°,μ = 0.20 mm~(-1),M_r = 402.44,V = 970.64(10) ?~3,Z = 2,D_c = 1.377 g/cm~3,F(000) = 420,R = 0.0484 and wR = 0.1474 for 3181 observed reflections with I 2σ(I).In addition,the preliminary bioassay indicated that the title compound 5 exhibits better inhibitory activity against Hela than 5-fluorouracil.     

4-Arylvinyl-2,6-di(pyridin-2-yl)pyrimidines: synthesis and optical properties

A series of 4-arylvinyl-2,6-di(pyridin-2-yl)pyrimidines have been efficiently prepared by a double cross-coupling reaction between 2,4-dichloro-6-methylpyrimidine and 2-(tributylstannyl)pyridine, followed by aldol condensation with the appropriate aromatic aldehyde substituted with electron-donating, electron-withdrawing, dendritic, or water-soluble groups. The effect of different protic and aprotic solvents on the optical absorption and emission properties of these systems was studied. Compounds with electron-donating groups display strong emission solvatochromism, suggesting the formation of an intramolecular charge-separated emitting state. The solvatochromic behavior depends not only on the solvent polarity but also on the hydrogen bonding parameters of the solvent. The effect of protonation was also studied, and the abilities of some of these molecules to function as colorimetric and luminescent pH sensors were demonstrated with dramatic color changes and luminescence switching upon the introduction of acid.     

Photophysical properties of (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide; synthesis,characterization, wavefunction and docking studies

The (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide (ACEDA) were synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on ACEDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out using DFT/B3LYP/cc-pVDZ basis set. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the ACEDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking.     

Heterometallic copper(Ⅱ) vanadates: synthesis,crystal structures and third-order nonlinear optical properties

Three polymeric heterometallic clusters with 1D, 2D, and 3D frameworks, constructed from a cyclic vanadate {V4O12}4-building block and three geometric constraint ligands, were synthesized by a one-pot self-assembly reaction. Z-scan experiments demonstrated that all the three cluster polymers have large hyperpolarizability γ values. TD-DFT calculations afforded insight into the electronic transitions and spectral characterization of these novel NLO molecular materials.