Solvent effect on the electronic absorption spectra of polyaniline

The electronic absorption peak at around 2 eV of polyaniline (in the emeraldine base form) solution is found to be highly sensitive to the dielectric constant of the solvent, showing a bathochromic shift. An increase in electron density on the imine nitrogen of the polymer, on ‘2 eV’ excitation, has been concluded.

Performance analysis of a suprathreshold, stochastic resonance based nonlinear detector

In this paper we introduce a nonlinear detector based on the phenomenon of suprathreshold stochastic resonance (SSR). We first present a model (an array of 1-bit quantizers) that demonstrates the SSR phenomenon. We then use this as a pre-processor to the conventional matched filter. We employ the Neyman-Pearson(NP) detection strategy and compare the performances of the matched filter, the SSR-based detector and the optimal detector. Although the proposed detector is non-optimal, for non-Gaussian noises with heavy tails (leptokurtic) it shows better performance than the matched filter. In situations where the noise is known to be leptokurtic without the availability of the exact knowledge of its distribution, the proposed detector turns out to be a better choice than the matched filter.

A suprathreshold stochastic resonance based pre-processor for direction-of-arrival estimation

In this paper we propose a nonlinear preprocessor for enhancing the performance of processors used for direction-of-arrival (DOA) estimation in heavy-tailed non-Gaussian noise. The preprocessor based on the phenomenon of suprathreshold stochastic resonance (SSR), provides SNR gain. The preprocessed data is used for DOA estimation by the MUSIC algorithm. Simulation results are presented to show that the SSR preprocessor provides a significant improvement in the performance of MUSIC in heavy-tailed noise at low SNR.

Classification of magnetic resonance brain images using wavelets as input to support vector machine and neural network

In this paper. we propose a novel method using wavelets as input to neural network self-organizing maps and support vector machine for classification of magnetic resonance (MR) images of the human brain. The proposed method classifies MR brain images as either normal or abnormal. We have tested the proposed approach using a dataset of 52 MR brain images. Good classification percentage of more than 94% was achieved using the neural network self-organizing maps (SOM) and 98% front support vector machine. We observed that the classification rate is high for a Support vector machine classifier compared to self-organizing map-based approach.

Electronic absorption spectra of selenocarbonyl and thiocarbonyl compounds

Electronic absorption spectra of a variety of thiocarbonyl and selenocarbonyl compounds have been compared to point out their similarities. Interesting correlations between the absorption maxima and electronegativities of substituents in both the seleno- and thio-carbonyl compounds have been reported.

Solution structure of O-glycosylated C-terminal leucine zipper domain of human salivary mucin (MUC7)

Solution structures of a 23 residue glycopeptide II (KIS* RFLLYMKNLLNRIIDDMVEQ, where * denotes the glycan Gal-beta-(1-3)-alpha-GalNAc) and its deglycosylated counterpart I derived from the C-terminal leucine zipper domain of low molecular weight human salivary mucin (MUC7) were studied using CD, NMR spectroscopy and molecular modeling. The peptide I was synthesized using the Fmoc chemistry following the conventional procedure and the glycopeptide II was synthesized incorporating the O-glycosylated building block (N alpha-Fmoc-Ser-[Ac-4,-beta-D-Gal-(1,3)-Ac(2)alpha-D-GalN(3)]-OPfp) at the appropriate position in stepwise assembly of peptide chain. Solution structures of these glycosylated and nonglycosylated peptides were studied in water and in the presence of 50% of an organic cosolvent, trifluoroethanol (TFE) using circular dichroism (CD), and in 50% TFE using two-dimensional proton nuclear magnetic resonance (2D H-1 NMR) spectroscopy. CD spectra in aqueous medium indicate that the apopeptide I adapts, mostly, a beta-sheet conformation whereas the glycopeptide II assumes helical structure. This transition in the secondary structure, upon glycosylation, demonstrates that the carbohydrate moiety exerts significant effect on the peptide backbone conformation. However, in 50% TFE both the peptides show pronounced helical structure. Sequential and medium range NOEs, C alpha H chemical shift perturbations, (3)J(NH:C alpha H) couplings and deuterium exchange rates of the amide proton resonances in water containing 50% TFE indicate that the peptide I adapts alpha-helical structure from Ile2-Val21 and the glycopeptide II adapts alpha-helical structure from Ser3-Glu22. The observation of continuous stretch of helix in both the peptides as observed by both NMR and CD spectroscopy strongly suggests that the C-terminal domain of MUC7 with heptad repeats of leucines or methionine residues may be stabilized by dimeric leucine zipper motif. The results reported herein may be invaluable in understanding the aggregation (or dimerization) of MUC7 glycoprotein which would eventually have implications in determining its structure-function relationship.

Structural and spectral perspectives of a novel thiosemicarbazone synthesized from di-2-pyridyl ketone and 4-phenyl-3-thiosemicarbazide

A new thiosemicarbazone, HL is synthesized from di-2-pyridyl ketone and 4-phenyl-3-thiosemicarbazide and structurally and spectrochemically characterized. H-1 NMR, C-13 NMR, COSY, HMQC and IR spectra of the compound are studied and the proton magnetic resonance spectrum reveals some unprecedented observations. The thione form is predominant in the solid state, as supported by the crystal structure and IR data, while a thiol-thione equilibrium is proposed in the solution state by NMR studies. The compound crystallizes into a monoclinic lattice with space group C2/c and the ZE conformation is exhibited by the thiosemicarbazone. Intra- and intermolecular hydrogen-bonding interactions give rise to a two-dimensional packing in the crystal lattice

Infrared Spectra of Dimethylquinolines in the Gas Phase: Experiment and Theory

Infrared spectra of atmospherically important dimethylquinolines (DMQs), namely 2,4-DMQ, 2,6-DMQ, 2,7-DMQ, and 2,8-DMQ in the gas phase at 80 degrees C were recorded using a long variable path-length cell. DFT calculations were carried out to assign the bands in the experimentally observed spectra at the B3LYP/6-31G* level of theory. The spectral assignments particularly for the C-H stretching modes could not be made unambiguously using calculated anharmonic or scaled harmonic frequencies. To resolve this problem, a scaled force field method of assignment was used. Assignment of fundamental modes was confirmed by potential energy distributions (PEDs) of the normal modes derived by the scaled force fields using a modified version of the UMAT program in the QCPE package. We demonstrate that for large molecules such as the DMQs, the scaling of the force field is more effective in arriving at the correct assignment of the fundamentals for a quantitative vibrational analysis. An error analysis of the mean deviation of the calculated harmonic, anharmonic, and force field fitted frequencies from the observed frequency provides strong evidence for the correctness of the assignment.

Contactless conductivity of nanoparticles from electron magnetic resonance lineshape analysis

A contactless method to determine the electrical conductivity of nanoparticles is presented. It is based on the lineshape analysis of electron magnetic resonance signals which are `Dysonian' for conducting samples of sizes larger than the skin depth. The method is validated bymeasurements on a bulk sample of La0.67Sr0.33MnO3 where it gives values close to those obtained from direct measurement of conductivity and is then used to determine the conductivity of nanoparticles of La0.67Sr0.33MnO3 dispersed in polyvinyl alcohol as a function of temperature. (C) 2010 Elsevier Ltd. All rights reserved.