The optimized molecular structures, harmonic vibrational wavenumbers, and corresponding vibrational assignments of 2-, 3and 4-cyanopyridines have been calculated using Gaussian 03 set of quantum chemistry code. Calculations were carried out at Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) level using the standard 6-311++G(d,p)basis set. The geometrical parameters, thermodynamic ...

Radiation forces of highly focused radially polarized hollow sinh-Gaussian beams on a Rayleigh metallic particle Zhou Zhang, Hua-Feng Xu, Jun Qu & Wei Huang a Institute of Physics and Materials Science, Anhui University, Hefei, China b Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, China c School of Environmental Scie...

New C,C-linked bipyrazole 1,1’-di(4-aminophenyl)-5,5’-diisopropyl-3,3’-bipyrazole (2) has been synthesized and characterized. Theoretical calculations have been carried out on target 2 and literature 1 C,C-linked bipyrazoles to compare with reported results. All calculations were carried out with the AM1 level of theory using the GAUSSIAN 03. The nature of substituent attached to the pyrazolic ...

Modifications of phenylalanine amino acid after its exposure to near-infrared (NIR) radiation have been investigated using ATRFTIR (Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy). The process of amino acid aggregation after its exposure to NIR has been observed. A possible mechanism of amino acid dimer formation has been proposed with the help of theoretical calculations ...

synthesis, characterization, spectral and theoretical calculations of sodium tetrafluoroborate (iii) (stfb) has been studied in this research. sodium tetrafluoroborate (iii) was synthesized by a sonochemical method and characterized by ir, uv/vis, 11b-nmr and mass spectrometer techniques. the nano compound was characterized by scanning electron microscopy (sem), x-ray powder diffraction (xrd) a...

In this article, the impact of input pump profile on the gain spectrum as well as the saturation behavior of one-pump fiber optical parametric amplifiers (FOPAs) is investigated. Since in practical circumstances, pump sources used for FOPAs have Lorentz-Gaussian profile instead of Gaussian, a more realistic case is considered for simulating FOPAs in this article. The results of simulations for ...

Synthesis, characterization, spectral and theoretical calculations of sodium tetrafluoroborate (III) (STFB) has been studied in this research. Sodium tetrafluoroborate (III) was synthesized by a sonochemical method and characterized by IR, UV/VIS, 11B-NMR and Mass spectrometer techniques. The nano compound was characterized by scanning electron microscopy (SEM), X-ray powder diffract...

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...