Colorimetric 'Naked-Eye' Chemodosimeter for the Detection of CN Ion: Experimental and Theoretical Studies.

An azo-based chemodosimeter (N'E)-3-hydroxy-N'-(2-hydroxy-5-((4-nitrophenyl)diazenyl) benzylidene)-2-naphthohydrazide () has been synthesized by a two-step method and characterized by FT-IR and H NMR spectroscopies and ESI-MS. Upon addition of CN ion, produces a new absorption band at ∼510 nm and, subsequently, red color in HO/DMSO (7:3 v/v) medium, which is noticeable under naked eye condition selectively. Moreover, Whatman filter paper test strips, previously soaked in solution and dried, are detected to generate red color in the presence of CN ion selectively.

Designing Organic Electron Transport Materials for Stable and Efficient Performance of Perovskite Solar Cells: A Theoretical Study.

In this article, electron transporting layer (ETL) materials are designed to enhance the performance and stability of methyl ammonium lead iodide (MAPbI) perovskite solar cells (PSCs). The optical and electronic properties of the designed ETLs are investigated using density functional theory. The designed ETLs show better charge mobility compared to nickel phthalocyanines (NiPcs).

Designing vertically aligned porous NiCoO@MnMoO Core@Shell nanostructures for high-performance asymmetric supercapacitors.

NiCoO@MnMoO core@shell nanostructures are synthesized as electrode material using hydrothermal method for the fabrication of asymmetric supercapacitor (ASC) device. The NiCoO@MnMoO electrode shows better electrochemical performance with specific capacitance (SC) of 1821 F/g at current density of 5 A/g and cycling stability of 94%. The NiCoO@MnMoO core@shell electrode shows better SC compared to pure NiCoO and MnMoO electrodes.

Electronic structure of iron dinitrogen complex [(TPB)FeN]: correlation to Mössbauer parameters.

Low-valent species of iron are key intermediates in many important biological processes such as the nitrogenase enzymatic catalytic reaction. These species play a major role in activating highly stable N molecules. Thus, there is a clear need to establish the factors which are responsible for the reactivity of the metal-dinitrogen moiety.

Photodegradation of phenanthrene catalyzed by rGO sheets and disk like structures synthesized using sugar cane juice as a reducing agent.

In the present report, rGO sheets (rG1) and disk (rG2) like structures of reduced graphene oxide (rGO) were synthesized using sugar cane juice as green reducing agent. The samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier-transform infrared (FTIR) spectroscopy, ultraviolet-visible (UV-vis.) spectroscopy and photoluminescence (PL) spectroscopy techniques.

Well-controlled in-situ growth of 2D WO rectangular sheets on reduced graphene oxide with strong photocatalytic and antibacterial properties.

Finding the materials, which help to control the water pollution caused by organic and bacterial pollutants is one of the challenging tasks for the scientific community. 2D sheets of WO and composite of WO and reduced graphene oxide (rGO) have been synthesized in a well-controlled way using a hydrothermal method. The as synthesized 2D sheet of WO and rGO-WO composite were characterized by various techniques.

One-pot synthesis of Ni doped CdS nanosheets for near infrared emission and excellent photocatalytic materials for degradation of MB dye under UV and sunlight irradiation.

Undoped CdS nanostructures and Ni (3%, 5% and 7%) doped CdS nanosheets were synthesized via template-free one pot solvothermal method. The synthesized products were characterized by X-ray powder diffraction (XRD), transmission electron microscopy (TEM), Raman spectroscopy (RS), UV-visible (UV-vis.) spectroscopy, and photoluminescence (PL) spectroscopy techniques.

Investigation of the encapsulation of metal cations (Cu, Zn, Ca and Ba) by the dipeptide Phe-Phe using natural bond orbital theory and molecular dynamics simulation.

Complexes of the dipeptide phenylalanine-phenylalanine (Phe-Phe) with divalent metal cations (Cu, Zn, Ca and Ba) were studied at the B3LYP and MP2 levels of theory with the basis sets 6-311++G(d,p) and 6-31 + G(d) in the gas phase. The relative energies of these complexes indicated that cation-π bidentate/tridentate conformations are more favourable than other conformations with uncoordinated rings. These findings were confirmed by the calculated values of thermodynamic parameters such as the Gibbs free energy.

Facile and controlled synthesis of aligned WO nanorods and nanosheets as an efficient photocatalyst material.

In this work, we have performed a facile and controlled synthesis of WO nanorods and sheets in different crystal phases (triclinic, orthorhombic and monoclinic) of WO using the sol-gel method. The detailed structures of the synthesized materials were examined by X-ray powder diffraction (XRD), transmission electron microscopy (TEM), and Raman spectroscopy measurements. The shapes and crystal phases of the WO nanostructures were found to be highly dependent on the calcination temperature.

Correction: One step in situ synthesis of CeO2 nanoparticles grown on reduced graphene oxide as an excellent fluorescent and photocatalyst material under sunlight irradiation.

Correction for 'One step in situ synthesis of CeO2 nanoparticles grown on reduced graphene oxide as an excellent fluorescent and photocatalyst material under sunlight irradiation' by Animesh Kumar Ojha et al., Phys. Chem.

One-step in situ synthesis of CeO₂ nanoparticles grown on reduced graphene oxide as an excellent fluorescent and photocatalyst material under sunlight irradiation.

CeO2 nanoparticles (NPs) with average particle size of ∼17 nm were grown on graphene sheets by simply mixing cerium chloride as the Ce precursor with graphene oxide (GO) in distilled water and the simultaneous reduction of GO to reduced graphene oxide (rGO), followed by a one-step hydrothermal treatment at 150 °C. A unique blue to green tuneable luminescence was observed as a function of the excitation wavelength. With this method, significant applications of rGO-CeO2 nanocomposites in many optical devices could be realized.

Cadmium oxide nanoparticles grown in situ on reduced graphene oxide for enhanced photocatalytic degradation of methylene blue dye under ultraviolet irradiation.

Cadmium oxide (CdO) nanoparticles (NPs), reduced graphene oxide (rGO) and rGO-CdO nanocomposites have been synthesized using one step hydrothermal method. The structural and optical properties of CdO NPs, rGO, and rGO-CdO nanocomposites were investigated by X-ray diffraction (XRD), energy dispersive X-ray (EDX), high resolution transmission electron microscopy (HR-TEM), Raman spectroscopy (RS), ultraviolet-visible spectroscopy (UV-Vis.) and photoluminescence (PL) spectroscopy techniques.

Direct visual evidence of end-on adsorption geometry of pyridine on silver surface investigated by surface enhanced Raman scattering and density functional theory calculations.

Fourier transform Raman (FT-Raman) spectra of neat pyridine (Py) and surface enhanced Raman scattering (SERS) spectra of Py with silver nanoparticles (AgNPs) solution at different molar concentrations (X=1.5M, 1.0M, 0.

Size dependent structural, electronic, and magnetic properties of Sc(N) (N=2-14) clusters investigated by density functional theory.

Structural, electronic, and magnetic properties of ScN (N=2-14) clusters have been investigated using density functional theory (DFT) calculations. Different spin states isomer for each cluster size has been optimized with symmetry relaxation. The structural stability, dissociation energy, binding energy, spin stability, vertical ionization energy, electron affinity, chemical hardness, and size dependent magnetic moment per atom are calculated for the energetically most stable spin isomer for each size.

Different proton transfer channels for the transformation of zwitterionic alanine-(H₂O)(n=2-4) to nonzwitterionic alanine-(H₂O)(n=2-4): a density functional theory study.

We report here the various possibilities of proton transfer between the zwitterionic and the non-zwetterionic form of alanine (Ala) via (H₂O)(n=2-4) clusters by calculating the transition state structures of zwitterionic alanine (ZAla)-(H₂O)(n=2-4) and non-zwitterionic alanine (Ala)-(H₂O)(n=2-4) complexes at B3LYP/6-311++G(d,p) and CAM-B3LYP/6-311++G(d,p) level of theory. In order to determine the most feasible channel for proton transfer, the barrier energy corresponding to each channel was calculated. For the transformation of ZAla-(H₂O)(n=2) to Ala-(H₂O)(n=2), we identified eight channels for proton transfer.

Synthesis of well-dispersed silver nanorods of different aspect ratios and their antimicrobial properties against Gram positive and negative bacterial strains.

In the present contribution, we describe the synthesis of highly dispersed silver nanorods (NRs) of different aspect ratios using a chemical route. The shape and size of the synthesized NRs were characterized by Transmission Electron Microscopy (TEM) and UV-visible spectroscopy. Longitudinal and transverse absorptions bands confirm the rod type structure.

Synthesis, growth mechanism and characterization of single crystalline alpha-Fe2O3 spherical nanoparticles.

In the present report, we proposed a simple and efficient method for synthesizing single crystalline alpha-Fe2O3 spherical nanoparticles array into hexagonal dipyramid (HGDP) hierarchical structures using urea as a surface-active agent to control the growth and nucleation of the iron species. Growth mechanisms for the formation of HGDP hierarchical structures have been also proposed. Single crystalline feature, structural morphology and size of the nanoparticles were investigated by X-ray diffraction (XRD), Scanning and Transmission electron microscopy (SEM).

Synthesis of superparamagnetic bare Fe₃O₄ nanostructures and core/shell (Fe₃O₄/alginate) nanocomposites.

In this article we report about the synthesis of superparamagnetic bare Fe3O4 nanostructures and core/shell (Fe3O4/alginate) nanocomposites by simple low-temperature based method at pH values 5, 9, and 14. The structural morphology and magnetic behavior of Fe3O4 nanostructures and core/shell (Fe3O4/alginate) nanocomposites (Fe3O4/alg NCs) have been investigated by X-ray diffractometer (XRD), Fourier transform infrared spectroscopy (FT-IR), Raman spectroscopy (RS), ultraviolet-visible (UV-vis) spectroscopy, transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX) and vibrating sample magnetometer (VSM). The particle size was calculated by TEM measurements and it turns out to be ∼10 nm and ∼14 nm for bare Fe3O4 nanoparticle and Fe3O4/alg NCs with core/shell structure, respectively.

Raman and DFT study of polar nu(CN) and non-polar nu(C-H) modes of acetonitrile in aqueous Ag nano-colloids.

Raman spectra of acetonitrile (Acn) in different millimolar (mM) concentrations adsorbed on Ag nano-colloids were recorded in the region 2100-3300cm(-1). The nu(CN) and nu(C-H) modes show blue shifts of approximately 3 and approximately 1cm(-1), respectively, when the concentration of Acn in the mixture is increased from 2 to 8mM. The blue shift of nu(CN) and nu(C-H) modes is predominantly because of adsorption of Acn molecules on Ag nano-colloids.

Plasmon coupling between gold nanorod and adsorbed organic molecule.

In this article, the dipolar response of gold nanorods on the adsorbed organic molecule, benzonitrile, has been investigated. We estimate the average aspect ratio of nanorods using TEM measurements. The longitudinal and transverse plasmon modes of nanorods are measured and analyzed using theoretical estimates.

pH-dependent Raman study of pyrrole and its vibrational analysis using DFT calculations.

Raman spectra of pyrrole in aqueous medium at different pH values, 2.5, 5.5, 7.

A study on adsorption of acetonitrile on gold nanorods by non-resonant Raman measurements and density functional theory calculations.

Adsorption of acetonitrile (Ac) molecules on gold (Au) nanorods has been investigated by Raman spectroscopic measurements and density functional theory (DFT) calculations. DFT calculations provide a valuable insight into the underlying structure of the metal-molecule complex. From the best agreement between the observed and the calculated Raman frequencies and also from other spectroscopic observations, we propose that Ac molecules interact with Au nanorods and form an [Ac+2Au](0)-like complex on the surface of nanostructures.

A new approach to explain concentration-dependent changes of isotropic Raman line width in the associated binary mixtures.

We report on a new empirical relationship to explain the concentration-dependent isotropic Raman line width changes of a vibrational mode in uniform binary mixtures. The factors contributing to the intrinsic line width and several other broadening mechanisms are, in general, concentration-dependent. Concentration fluctuation in a microscopic volume and microviscosity are the two factors that are known to cause a concentration-dependent line width variation.

Investigation of nu(N-H) and nu(C-N) stretching modes of propylamine (C3H7NH2) in a binary system C3H7NH2 + CH3OH via concentration dependent Raman study and ab initio calculations.

Raman spectra of propylamine (C3H7NH2) and its binary mixtures, C3H7NH2 + CH3OH with varying mole fractions of the reference system, C3H7NH2, C were recorded in two widely apart wavenumber regions, 3100-3600 cm(-1) and 1225-1325 cm(-1). In the former region, the two Raman bands at approximately 3305 and approximately 3326 cm(-1), obtained after the line shape analysis, which were assigned to symmetric nu(N-H) and anti-symmetric nu(N-H) stretching modes, respectively, show a downshift upon dilution. However, whereas the nu(N-H) anti-symmetric mode shows a shift of 18.