All Valence Electron Molecular Orbital Study of Electronic Strture and Spectra of the Three Isometric Xylenes

Abstract

The modified method of Del Bene and Jaffe' (CNDO-CI) has been applied to study the electronic structure and spectra of the three isomeric xylenes taking a three dimensional geometry for the CH₃ group. The spectral transition energies and the corresponding oscillator strengths have been computed and the results are compared with ?-electron calculations and experimental results. Quite satisfactory results have been obtained. Ionization potentials have also been computed by the INDO and extended Hückel methods.     

Solvent-Free Conversion of N,N-Dimethylhydrazones to Nitriles Under Microwave Irradiation

A variety of aldehyde N,N-dimethylhydrazones are rapidly converted into the corresponding nitriles using oxone supported on wet Al₂O₃ under microwave irradiation in dry media.     

Zinc-Mediated Facile and Efficient Chemoselective S-Alkylation of 5-Aryl-1,3,4-oxadiazole-2-thiols in the Absence of Base

Zinc-mediated facile and efficient chemoselective S-alkylation of 5-aryl 1,3,4-oxadiazole-2-thiols in the presence of a catalytic amount of tetra butyl ammonium iodide was described. The reaction was performed under neutral conditions. The chemoselectivity of the alkylation was confirmed by NMR spectroscopy and x-ray crystallography.     

Radical Cyclization Route to the Stereoselective Synthesis of (+)‐trans‐Cognac Lactone and (+)‐trans‐Aerangis Lactone

Stereoselective total synthesis of two chiral lactones, (+)‐trans‐cognac lactone (1b) and (+)‐trans‐aerangis lactone (2c), has been achieved from the same intermediate using a radical‐based cyclization route.     

Mild and Highly Efficient Protocol for the Synthesis of Benzimidazoles Using Samarium Triflate [Sm(OTf)3]

One-pot synthesis of benzimidazole compounds from ortho-phenylenediamine and a variety of aldehydes was developed under mild reaction conditions. All the reactions were carried out in the presence of samarium triflate (10 mol%) in acetonitrile at room temperature.     

Prediction of thermodynamic and surface properties of Pb−Hg liquid alloys at different temperatures

The thermodynamic properties, such as free energy of mixing, heat of mixing, activity and structural properties, such as concentration fluctuation in long wavelength limit, short-range order parameter of Pb–Hg liquid alloy at 600 K have been calculated using theoretical modelling. It has then been correlated with modified Butler model to compute the surface tension of the alloys at different temperatures. The Pb–Hg system at 600 K is found to be ordering at higher concentration of Pb.     

Low dose 60Co gamma-irradiation effects on electronic carrier transport and DC characteristics of AlGaN/GaN high-electron-mobility transistors

The impact of internal irradiation with secondary Compton electrons, generated by gamma-photons, on the characteristics of III-N/GaN-based devices was explored. N-channel AlGaN/GaN high-electron-mobility transistors (HEMTs) were exposed to gamma-radiation from a ⁶⁰Co source for doses up to 600?Gy. Temperature-dependent electron beam-induced current (EBIC) was employed to measure minority carrier transport properties. For low doses below ～250?Gy, the minority carrier diffusion length in AlGaN/GaN HEMTs is shown to increase by about 40%. This increase is likely due to longer minority carrier lifetime induced by internal Compton electron irradiation. An associated decrease in activation energy, extracted from temperature-dependent EBIC, was also found. The obtained increase in transconductance and decrease in gate leakage current indicate an improvement in performance of the devices after low doses of irradiation. For high doses of gamma-irradiation, above ～300?Gy, the performance of HEMTs showed a deterioration. The deterioration results from the onset of increased carrier scattering due to additional radiation-induced defects, as is translated in a decrease of minority carrier diffusion length.     

Dielectric, magnetic and magnetoelectric properties of La and Nb codoped bismuth ferrite

Single-phase Bi(0.80)La(0.20)FeO(3) (BLFO) and Bi(0.80)La(0.20)Fe(1-x)Nb(x)O(3) (BLFNO) samples were prepared in order to study the dielectric, magnetic and magnetoelectric properties of La and Nb codoped BiFeO3. Rietveld refinement of x-ray diffraction patterns of La and Nb codoped samples has been performed using the R3c space group. Magnetic hysteresis loops revealed that codoping can effectively increase the spontaneous magnetization due to change in the bond angle of Fe-O-Fe as a result of distortion created by the Nb5+ doping. Magnetic field-induced relative change of the dielectric constant for BLFO and BLFNO samples is a signature of magnetoelectric coupling.     

EPR of Cu2+-doped tris-sarcosine calcium chloride

The EPR study of the Cu²⁺-doped tris-sarcosine calcium chloride (TSCC) at room temperature is reported. Two magnetically inequivalent sites for Cu²⁺ were observed. The rhombic spin Hamiltonian parameters are determined by fitting the EPR spectra for two centres: Cu²⁺(I) g₁ = 2.0276, g₂ = 2.0517, g₃ = 2.4019, A₁ = 82, A₂ = 128, A₃ = 152 [G] and Cu²⁺(II) g₁ = 2.0231, g₂ = 2.0368, g₃ = 2.5294, A₁ = 76, A₂ = 92, A₃ = 156 [G]. The ground state wave function is also determined. The g-anisotropy is evaluated and compared with the experimental value. Further, the optical study of the crystal at room temperature is carried out and the nature of bonding in the complex is discussed.