Synthesis, Spectroscopic and Nonlinear Optical Properties, and Antimicrobial Activity of Cu(II), Co(II), and Ni(II) Complexes: Experimental and Theoretical Studies.

Currently, we report the preparation of transition metal complexes Co(II), Ni(II), and Cu(II) of hydrazone Schiff base ligands, which are obtained by the condensation reaction of substituted salicylaldehyde and hydrazines. The synthesized hydrazone ligands and their metal complexes were characterized by spectroscopic methods such as Fourier transform infrared (FT-IR), UV-vis, nuclear magnetic resonance (H NMR and C NMR), and mass spectrometry analyses. All of the quantum chemistry calculations were performed using DFT executed in the Gaussian 09 software package.

Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-]indole Analogues as Acceptors in Organic Photovoltaic Devices.

Organic solar cells (OSCs) with fullerene-free acceptors have recently been in high demand in the solar cell market because OSCs are less expensive, more flexible, long-lasting, eco-friendly, and, most importantly, have better photovoltaic performance with a higher PCE. We used INTIC as our reference R molecule and designed five new molecules DF1-DF5 from this R molecule. We attempted to test the power conversion efficiencies of five designed novel molecules, DF1-DF5.

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds.

Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor-acceptor-donor-π-acceptor (D-A-D-π-A) configured novel designed compounds, namely, -, -, and .

Synthesis, Structure Study, First-Principles Investigations and Luminescence Properties of Europium and Terbium Complexes.

The synthesis of 1-benzyl-2-((2-Aminoethyl) amino)-5-oxopyrrolidine-3,4-diyl diacetate (boad), an oxopyrrolidine type ligand; designed to coordinate lanthanides (Eu and Tb) to get luminescent material. The target complexes showed good photoluminescence properties, which indicate that this type of compound can be used as sensitizers having luminescence for the green (Tb) and red (Eu) emission. The obtained results revealed that sensitizer efficiency can be improved by adding ligands like acac (Eu(acac), which has also enhanced the luminescence quantum output and period for Eu ions.

Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations.

Herein, we report the quantum chemical results based on density functional theory for the polarizability () and first hyperpolarizability () values of diacetylene-functionalized organic molecules (DFOM) containing an electron acceptor (A) unit in the form of nitro group and electron donor (D) unit in the form of amino group. Six DFOM - have been designed by structural tailoring of the synthesized chromophore 4,4'-(buta-1,3-diyne-1,4-diyl) dianiline () and the influence of the D and A moieties on and was explored. Ground state geometries, HOMO-LUMO energies, and natural bond orbital (NBO) analysis of all DFOM ( and -) were explored through B3LYP level of DFT and 6-31G(d,p) basis set.

Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds.

Biologically active triazole Schiff base ligand (L) and metal complexes [Fe(II), Co(II), Ni(II), Cu(II) and Zn(II)] are reported herein. The ligand acted as tridentate and coordinated towards metallic ions via azomethine-N, triazolic-N moiety and deprotonated-O of phenyl substituents in an octahedral manner. These compounds were characterized by physical, spectral and analytical analysis.

Functionalization of protected tyrosine via Sonogashira reaction: synthesis of 3-(1,2,3-triazolyl)-tyrosine.

1,2,3-Triazol tyrosines were synthesized from tyrosine alkynes that were in turn prepared via Sonogashira cross-coupling reaction. The tyrosine alkynes were subjected to click-chemistry reaction conditions leading to the corresponding 3-(1,2,3-triazolyl)-tyrosines in yields ranging from moderate to good.

Crystal structure of 1-benzyl-2-hy-droxy-5-oxopyrrolidin-3-yl acetate.

In the title compound, C13H15NO4, the oxopyrrolidin-3-yl ring has an envelope conformation, with the C atom bearing the acetate group being the flap. The acetate and phenyl groups are inclined with respect to the central ring, forming dihedral angles of 50.20 (12) and 87.

Thymofolinoates A and B, new cinnamic acid derivatives from Euphorbia thymifolia.

Two new cinnamic acid derivatives, thymofolinoates A (1) and B (2) have been isolated from the chloroform soluble fraction of Euphorbia thymifolia and their structures assigned from 1H and 13C NMR spectra, DEPT and by 2 D COSY, HMQCand H MBC experiments. In addition, p-hydroxy cinnamic acid(3), 5-hydroxy-6,7,8,4'-tetramethoxy flavone (4), and 5-hydroxy-3',4',6,7,8-pentamethoxy flavone (5) have also been isolated for the first time from this species.

Spiraeamide, new sphingolipid from Spiraea brahuica.

Spiraeamide, a new sphingolipid, has been isolated from the ethyl acetate-soluble fraction of the methanolic extract of the whole plant of Spiraea brahuica, along with marrubiin, 19-acetylmarrubenol, and 6-acetylmarruenol. Their structures were elucidated by ¹H and ¹³C NMR spectra, and COSY, NOESY, HMQC, HMBC, EI-MS, and FAB-MS experiments.

Vicarin, a new isoflavone from Eremostachys vicaryi.

Vicarin (1), a new isoflavone, has been isolated from the ethyl acetate-soluble fraction of the ethanolic extract of Eremostachys vicaryi, along with soforanarin B (2), luteolin 7-O-β-D-glucopyranoside (3), and hamighriprasin (4). Their structures were elucidated on the basis of their spectral data including MS and 2D NMR.

A secondary metabolite amberin from Amberboa ramosa.

Amberin (1), a new sesquiterpene lactone, has been isolated from the ethyl acetate soluble fraction of Amberboa ramosa together with apigenin (2), jaseocidine (3), crysoeriol (4), and 3β, 8α-dihydroxy-11α-methyl-1αH, 5αH, 6βH, 7αH, 11βH-guai-10(14), 4 (15)-dien-6, 12-olide (5). The structures of the isolated compounds have been elucidated by 1D and 2D NMR spectroscopy.

Structural determination of abutilins A and B, new flavonoids from Abutilon pakistanicum, by 1D and 2D NMR spectroscopy.

Two new flavonoids, abutilin A and B, were isolated from the chloroform soluble fraction of Abutilon pakistanicum and their structures assigned from (1)H and (13)C NMR spectra, DEPT and by 2D COSY, HMQC and HMBC experiments. Ferulic acid (3), (E)-cinnamic acid (4), 5-hydroxy-4',6,7,8-tetramethoxyflavone (5), kaempferol (6), luteolin (7) and luteolin 7-O-beta-D-glucopyranoside (8) have also been reported from this species.