Search results for "BAND"
showing 10 items of 2610 documents
Protonation effects on the UV/Vis absorption spectra of imatinib: A theoretical and experimental study
2014
An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the forma…
Theoretical and Experimental Study of the Crystal Structures, Lattice Vibrations, and Band Structures of Monazite-Type PbCrO4, PbSeO4, SrCrO4, and Sr…
2015
The crystal structures, lattice vibrations, and electronic band structures of PbCrO4, PbSeO4, SrCrO4, and SrSeO4 were studied by ab initio calculations, Raman spectroscopy, X-ray diffraction, and optical-absorption measurements. Calculations properly describe the crystal structures of the four compounds, which are isomorphic to the monazite structure and were confirmed by X-ray diffraction. Information is also obtained on the Raman- and IR-active phonons, with all of the vibrational modes assigned. In addition, the band structures and electronic densities of states of the four compounds were determined. All are indirect-gap semiconductors. In particular, chromates are found to have band gap…
Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Studies of [{Cu(mepirizole)Br}2(μ-OH)(μ-pz)] (Mepirizole = 4-Methoxy-2-(5-methoxy-…
2003
A novel mu-pyrazolato-mu-hydroxo-dibridged copper(II) complex has been synthesized and structurally characterized: [(Cu(mepirizole)Br)2(mu-OH)(mu-pz)] (mepirizole=4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine; pz=pyrazolate). The title compound crystallizes in the monoclinic system, space group P2(1)/c, with a=15.618(2) A, b=15.369(3) A, c=16.071(3) A, and beta=112.250(1) degrees. The structure is built up of dinuclear [(Cu(mepirizole)Br)2(mu-OH)(mu-pz)] units with five-coordinated copper(II) ions (CuBrN3O chromophores) linked by mu2-OH and mu2-pyrazolato bridges that are well separated from each others. The intramolecular copper-copper distance is 3.378(3) A. Magnetic…
Engineering thermal conductance using a two-dimensional phononic crystal
2014
Controlling thermal transport has become relevant in recent years. Traditionally, this control has been achieved by tuning the scattering of phonons by including various types of scattering centres in the material (nanoparticles, impurities, etc). Here we take another approach and demonstrate that one can also use coherent band structure effects to control phonon thermal conductance, with the help of periodically nanostructured phononic crystals. We perform the experiments at low temperatures below 1 K, which not only leads to negligible bulk phonon scattering, but also increases the wavelength of the dominant thermal phonons by more than two orders of magnitude compared to room temperature…
Random walks and random numbers from supercontinuum generation
2012
International audience; We report a numerical study showing how the random intensity and phase fluctuations across the bandwidth of a broadband optical supercontinuum can be interpreted in terms of the random processes of random walks and L´evy flights. We also describe how the intensity fluctuations can be applied to physical random number generation. We conclude that the optical supercontinuum provides a highly versatile means of studying and generating a wide class of random processes at optical wavelengths.
Vibrational spectrum of the spin crossover complex [Fe(phen)(2)(NCS)(2)] studied by IR and Raman spectroscopy, nuclear inelastic scattering and DFT c…
2006
The vibrational modes of the low-spin and high-spin isomers of the spin crossover complex [Fe(phen)(2)(NCS)(2)] (phen = 1,10-phenanthroline) have been measured by IR and Raman spectroscopy and by nuclear inelastic scattering. The vibrational frequencies and normal modes and the IR and Raman intensities have been calculated by density functional methods. The vibrational entropy difference between the two isomers, DeltaS(vib), which is--together with the electronic entropy difference DeltaS(el)--the driving force for the spin-transition, has been determined from the measured and from the calculated frequencies. The calculated difference (DeltaS(vib) = 57-70 J mol(-1) K(-1), depending on the m…
Energy transfers in monomers, dimers, and trimers of zinc(II) and palladium(II) porphyrins bridged by rigid Pt-containing conjugated organometallic s…
2009
A series of linear monomers (spacer-M(P)), dimers (M(P)-spacer-M'(P)), and trimers (M(P)-spacer-M'(P)-spacer-M(P)) of spacer/metalloporphyrin systems (M' = Zn, M = Zn, Pd, P = porphyrin, and spacer = trans-C(6)H(4)C[triple bond]CPtL(2)C[triple bond]CC(6)H(4)- (L = PEt(3))) including mixed metalloporphyrin compounds, were synthesized and characterized. The S(1) and T(1) energy transfers Pd(P)*--Zn(P) occur with rates of approximately 2 x 10(9) s(-1), S(1), and 0.15 x 10(3) (slow component) and 4.3 x 10(3) s(-1) (fast component), T(1). On the basis of a literature comparison with a related dyad, the Pt atom in the conjugated chain slows down the transfers. The excitation in the absorption ban…
On the performance of a linearized dual parallel Mach Zehnder electro-optic modulator
2014
The performance of a dual parallel differential Mach-Zehnder modulator broadband linearization architecture is analysed. This study provides experimental and analytical results showing an enhancement up to 20 dB in the 3rd-order intermodulation distortion factor at 5 GHz using RF and optical asymmetrical feeding factors.
Electromagnetic properties of low-lying states in neutron-deficient Hg isotopes: Coulomb excitation of Hg-182, Hg-184, Hg-186 and Hg-188
2019
The neutron-deficient mercury isotopes serve as a classical example of shape coexistence, whereby at low energy near-degenerate nuclear states characterized by different shapes appear. The electromagnetic structure of even-mass 182-188 Hg isotopes was studied using safe-energy Coulomb excitation of neutron-deficient mercury beams delivered by the REX-ISOLDE facility at CERN. The population of $ 0^{+}_{1,2}$01,2+, $ 2^{+}_{1,2}$21,2+and $ 4^{+}_{1}$41+states was observed in all nuclei under study. Reduced E2 matrix elements coupling populated yrast and non-yrast states were extracted, including their relative signs. These are a sensitive probe of shape coexistence and may be used to validate…
Learning From Errors: Detecting Cross-Technology Interference in WiFi Networks
2018
In this paper, we show that inter-technology interference can be recognized using commodity WiFi devices by monitoring the statistics of receiver errors. Indeed, while for WiFi standard frames the error probability varies during the frame reception in different frame fields (PHY, MAC headers, and payloads) protected with heterogeneous coding, errors may appear randomly at any point during the time the demodulator is trying to receive an exogenous interfering signal. We thus detect and identify cross-technology interference on off-the-shelf WiFi cards by monitoring the sequence of receiver errors (bad PLCP, bad FCS, invalid headers, etc.) and propose two methods to recognize the source of in…