Theoretical studies of decomposition kinetics of CF3CCl2O radical

The unimolecular decomposition reaction of CF₃CCl₂O radical has been investigated using theoretical methods. Two most important channels of decomposition occurring via C–C bond scission and Cl elimination have been considered during the present investigation. Ab initio quantum mechanical calculations are performed to get optimized structure and vibrational frequencies at DFT and MP2 levels of theory. Energetics are further refined by the application of a modified Gaussian-2 method, G2M(CC,MP2). The thermal rate constants for the decomposition reactions involved are evaluated using Canonical Transition State Theory (CTST) utilizing the ab initio data. Rate constants for C–C bond scission and Cl elimination are found to be 6.7 × 10⁶ and 1.1 × 10⁸ s^?1, respectively, at 298 K and 1 atm pressure with an energy barrier of 8.6 and 6.5 kcal/mol, respectively. These values suggest that Cl elimination is the dominant process during the decomposition of the CF₃CCl₂O radical. Transition states are searched on the potential energy surface of the decomposition reactions involved and are characterized by the existence of only one imaginary frequency (NIMAG = 1) during frequency calculation. The existence of transition states on the corresponding potential energy surface is further ascertained by performing intrinsic reaction coordinate (IRC) calculation.     

Experimental realization of constant current device using hydrogen bond ferroelectric liquid crystals

The European Physical Journal E - Magnetorheological fluid (MRF) is a smart responsive fluid, when exposed to the magnetic field, reflects a noticeable transformation in fluid viscosity due to the...     

Dielectric,thermal, and mechanical properties of CeO2‐filled HDPE composites for microwave substrate applications

Cerium oxide‐filled high density polyethylene (HDPE) composites for microwave substrate applications were prepared by sigma‐blend technique. The HDPE was used as the matrix and the dispersion of CeO₂ in the composite was varied up to 0.5 by volume fraction, and the dielectric properties were studied at 1 MHz and microwave frequencies. The variations of thermal conductivity (k_eff), coefficient of thermal expansion (α_c) and Vicker's microhardness with the volume fraction of the filler were also measured. The relative permittivity (ε_eff) and dielectric loss (tan δ) were found to increase with increase in CeO₂ content. For 0.4 volume fraction loading of the ceramic, the composite had ε_eff = 5.7, tan δ = 0.0068 (at 7 GHz), k_eff = 2.6 W/m °C, α_c = 98.5 ppm/°C, Vicker's microhardness of 18 kg/mm² and tensile strength of 14.6 MPa. Different theoretical approaches have been used to predict the effective permittivity, thermal conductivity, and coefficient of thermal expansion of composite systems and the results were compared with the experimental data. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 48: 998–1008, 2010     

Synthesis of indenoquinolinone through aryne-mediated Pd(II)-catalysed remote C–H activation

Research on Chemical Intermediates - Indenoquinolinones have been synthesized from 2-haloquinoline-3-carbaldehyde through Pd-mediated simultaneous C–H (aldehyde) and C–X bond...     

Comparative biological study between quinazolinyl–triazinyl semicarbazide and thiosemicarbazide hybrid derivatives

Molecular Diversity - Practical synthesis and biological activities of quinazolinyl–triazinyl semicarbazides (10a–j) and quinazolinyl–triazinyl thiosemicarbazides (11a–j)...     

(1-x)MgAl2O4-xTiO2 dielectrics for microwave and millimeter wave applications

The MgAl₂O₄ ceramics were prepared by the conventional solid-state ceramic route and the dielectric properties studied in the microwave frequency region (3–13 GHz). The phase purity and crystal structure were identified using the X-ray diffraction technique. The MgAl₂O₄ spinel ceramics show interesting microwave dielectric properties (ε_r=8.75, Q_uxf=68900 GHz (loss tangent = 0.00017 at 12.3 GHz), τ_f=-75 ppm/°C). The MgAl₂O₄ has high negative τ_f, which precludes its immediate use in practical applications. Hence the microwave dielectric properties of MgAl₂O₄ spinels were tailored by adding different mole fractions of TiO₂. The ε_r and Q factor of the mixed phases were increased with the molar addition of TiO₂ into the spinel to form mixtures based on (1-x)MgAl₂O₄-xTiO₂ (x=0.0-1.0). For x=0.25 in (1-x)MgAl₂O₄-xTiO₂, the microwave quality factor reaches a maximum value of Q_uxf=105400 GHz (loss tangent = 0.00007 at 7.5 GHz) where ε_r and τ_f are 11.035 and -12 ppm/°C, respectively. The microwave dielectric properties of the newly developed 0.75MgAl₂O₄-0.25TiO₂ dielectric is superior to several commercially available low loss dielectric substrates. PACS 77.22.-d; 84.40.-x; 81.05.Je     

Designing of Optical Fiber Sensing Probe

Evanescent wave configuration has been extensively used in the development of fiber-optic sensor for different biomedical applications. In the present investigation we have theoretically proposed the designing of single-mode and multimode optical fiber sensing probes, which can be prepared by removing a few centimeters of cladding near the distal end of the step index optical fiber. In this theoretical study, we found that the removal of cladding causes V-number mismatching and this has led to the loss of signal acquisition from the sensing region. Therefore, to minimize these losses we have proposed to reduce the radius by step etch and tapering technique. It was found that step etching and tapering enhances the strength and penetration depth of the evanescent wave significantly.     

Synthesis,characterization, fluorescence imaging,and cytotoxicity studies of a uracil‐based azo derivative and its metal complexes

A uracil‐based heterocyclic azo derivative was prepared by coupling diazotized 5‐aminouracil with 2‐naphthol. This ligand, viz., 1‐(2,4‐dioxopyrimidine‐5‐yl)‐azo‐naphth‐2‐ol (HNAP), was used as a precursor for the synthesis of a series of complexes with manganese(II), cobalt(II), nickel(II), copper(II), and zinc(II) ions. Various physicochemical measurements UV–Visible, Infrared (IR), ¹H NMR, ¹³C Nuclear Magnetic Resonance (NMR), and electron spin resonance (ESR) spectral studies were employed to characterize the ligand and the metal complexes. The ligand showed good selectivity toward Mn²⁺ over the other metal ions with a detection limit of 1.36 μM. This probe was used for the confocal fluorescence imaging of Mn²⁺ ions in Michigan Cancer Foundation‐7 (MCF‐7) cells. The ligand and the metal complexes were tested for their cytotoxicity on the MCF‐7 cell line. It was observed that complexation of HNAP with the metal ions exhibited a promising cytotoxicity.