Molecular interactions and crystal packing in nematogen: Computational thermodynamic approach

A computational thermodynamic approach of molecular interactions in a nematogen p-n-alkyl benzoic acid (nBAC) molecule with an alkyl group butyl (4BAC) has been carried out with respect to translational and orientational motion. The atomic net charge and dipole moment at each atomic center were evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrödinger perturbation theory along with multicentered-multipole expansion method were employed to evaluate long-range intermolecular interactions, while a 6-exp potential function was assumed for short-range interactions. Various possible geometrical arrangements of molecular pairs with regard to different energy components were considered, and the energetically favorable configuration was found to understand the crystal packing picture. Furthermore, these interaction energy values are taken as input to calculate the configurational entropy at room temperature (300 K), nematic-isotropic transition temperature (386 K) and above transition temperature (450 K) during different modes of interactions. An attempt has been made to describe interactions in a nematogen at molecular level, through which one can simplify the system to make the model computationally feasible in understanding the delicate interplay between energy and entropy, that accounts for mesomorphism and there by to analyze the molecular structure of a nematogen.     

Hydrogen bonding in different pyrimidine–methanol clusters probed by polarized Raman spectroscopy and DFT calculations

We report on the hydrogen bonding between pyrimidine (Pd) and methanol (M) as H‐donor in this study. Hydrogen bonds between pyrimidine and methanol molecules as well as those between different methanol molecules significantly influence the spectral features at high dilution. The ring‐breathing mode ν₁ of the reference system Pd was chosen as a marker band to probe the degree of hydrogen bonding. Polarized Raman spectra in the region 970–1020 cm⁻¹ for binary mixtures of (pyrimidine + methanol) at 28 different mole fractions were recorded. A Raman line shape analysis of the isotropic Raman line profiles at all concentrations revealed three distinct spectral components at mole fractions of Pd below 0.75. The three components are attributed to three distinct groups of species: ‘free Pd’ (pd), ‘Pd with low methanol content’ (pd1) and ‘Pd with high‐methanol content’ (pd2). The two latter species differ considerably in the pattern and the strengths of the hydrogen bonds. The results of density functional theory calculations on structures and vibrational spectra of neat Pd and eight Pd/M complexes with varying methanol content support our interpretations of the experimental results. A nice spectra–structure correlation for the different cluster subgroups was obtained, similar to earlier results obtained for Pd and water. Apart from N···H and O···H hydrogen bonds between pyrimidine and methanol, O···H hydrogen bonds formed among the methanol molecules in the cluster at high methanol content also play a crucial role in the interpretation of the experimental results. Copyright © 2010 John Wiley & Sons, Ltd.     

Band structure,group velocity,effective group index and effective phase index of one dimensional plasma photonic crystal

In this present communication, we study the reflection behavior of electromagnetic in one-dimensional photonic crystal of electromagnetic waves in microwave region of electromagnetic spectrum. The Plasma Photonic Crystal structure is composed of alternate layers of thin micro-plasma and dielectric material electromagnetic (EM) spectrum in one-dimensional Plasma Photonic Crystals (PPCs). In order to obtain the characteristic equation (dispersion relation), we have solved the Maxwell scalar wave equation. Beside this we study the anomalous behavior of group velocity and effective index of refraction of PPCs in microwave region. We have adopted Transfer Matrix Method (TMM) for calculating reflectance and dispersion relation of PPCs. In order to calculate the expression for effective refractive index inside the PPCs structure we have used the concept of the group velocity instead of phase velocity.     

Omni-directional reflection bands in one-dimensional plasma dielectric photonic crystals

In this paper the omni-directional reflection bands in one-dimensional plasma photonic crystal (PPC) have been studied theoretically. We present the study of plasma photonic crystal, having alternate regions of plasma?dielectric (Al₂O₃ or ZnS). Reflectances from this periodic multilayered structure in TE- and TM-modes are calculated for different angles of incidence in microwave region for omni-directional reflection bands. The reflectance is obtained by solving a Maxwell's equation using a translational matrix method. In addition to this, we have also studied the effect of variation of plasma width as well as plasma density on the reflection properties of plasma dielectric photonic crystal in TE- and TM-modes. The study of reflectance bands of such plasma photonic crystals shows that it can be used as omni-directional reflector.     

Surface‐enhanced Raman measurements and DFT calculations for l‐tryptophan of varying pH in silver sol

The interaction of l ‐tryptophan (Trp) with silver colloids was investigated at between pH values of 6.11 and 10.6 of the sol. The measurements of surface‐enhanced Raman bands of Trp in the colloidal solution indicate the evolution of interaction between the metal particles and the molecules with increasing pH values for the sol. The experimental observations were explained using the estimated atomic charge distribution in the zwitterionic and anionic forms of the residue, obtained by density functional theory calculations. The variation in the ratio of the spectral intensities of the Fermi resonance bands with the pH reflects the effect of the colloidal environment on Trp. The results obtained can be used as a marker for describing the nature of the interaction of silver colloids with the specific terminus of the residue, at varying pH environments. Copyright © 2012 John Wiley & Sons, Ltd.     

Retracted: A comparative Raman study of graphite,single‐walled,and multi‐walled carbon nanotubes

Retraction: The following article from Journal of Raman Spectroscopy, ‘A comparative Raman study of graphite, single‐walled, and multi‐walled carbon nanotubes’, by Animesh K. Ojha and Arnulf Materny published online on 3 March 2009 in Wiley InterScience ( www.interscience.wiley.com ), has been retracted by agreement between the authors, the journal Editor in Chief, Wolfgang Kiefer, and the publisher John Wiley & Sons, Ltd. The retraction has been agreed due to lack of citation or acknowledgement of third party interests in certain data included in the article.     

The Chemical Profiling of Essential Oils from Different Tissues of Cinnamomum camphora L. and Their Antimicrobial Activities

Cinnamomum camphora L. is grown as an ornamental plant, used as raw material for furniture, as a source of camphor, and its essential oil can be used as an important source for perfume as well as alternative medicine. A comparative investigation of essential oil compositions and antimicrobial activities of different tissues of C. camphora was carried out. The essential oils were extracted by hydrodistillation with a Clevenger apparatus and their compositions were evaluated through gas chromatography-mass spectrometry (GC-MS), enantiomeric composition by chiral GC-MS, and antimicrobial properties were assayed by measuring minimum inhibitory concentrations (MICs). Different plant tissues had different extraction yields, with the leaf having the highest yield. GC-MS analysis revealed the presence of 18, 75, 87, 67, 67, and 74 compounds in leaf, branch, wood, root, leaf/branch, and leaf/branch/wood, respectively. The significance of combining tissues is to enable extraction of commercial quality essential oils without the need to separate them. The oxygenated monoterpene camphor was the major component in all tissues of C. camphora except for safrole in the root. With chiral GC-MS, the enantiomeric distributions of 12, 12, 13, 14, and 14 chiral compounds in branch, wood, root, leaf/branch, and leaf/branch/wood, respectively, were determined. The variation in composition and enantiomeric distribution in the different tissues of C. camphora may be attributed to the different defense requirements of these tissues. The wood essential oil showed effective antibacterial activity against Serratia marcescens with an MIC of 39.1 μg/mL. Similarly, the mixture of leaf/branch/wood essential oils displayed good antifungal activity against Aspergillus niger and Aspergillus fumigatus while the leaf essential oil was notably active against Trichophyton rubrum. C. camphora essential oils showed variable antimicrobial activities against dermal and pulmonary-borne microbes.     

Drainage and water clusters in Gillette foam

Raman measurements on Gillette foam have been carried out to analyze different phases of water in the system. We have shown that in addition to free water molecules, which drain out with aging of foam, water clusters of only a few water molecules are also present in foam. We have analyzed the rate of drainage with the existing theory available in the literature. The nature of water clusters in Gillette foam has also been obtained from ab initio self‐consistent field calculations for [H₂O]_n clusters. Copyright © 2008 John Wiley & Sons, Ltd.     

Ordering of fluoro-mesogens: a statistical approach based on quantum mechanics and computer simulation

Computational analysis of the molecular ordering of nematic p -phenylene-4-methoxy benzoyl 4-trifluoromethylbenzoate (FLUORO1) and smectic 4-propyloxyphenyl 4-(4-trifluoromethylbenzoyloxy) benzoate (FLUORO2) mesogens has been carried out with respect to translatory and orientational motions. The net atomic charge and atomic dipole components at each atomic centre of the molecule have been evaluated using the CNDO/2 method. Rayleigh-Schrodinger perturbation theory, along with the multicentred-multipole expansion method, has been employed to evaluate long range intermolecular interactions while a '6-exp' potential function has been assumed for short range interactions. The total interaction energy values obtained through these computations were used to calculate the probability of each configuration at the phase transition temperature using the Maxwell-Boltzmann formula. The flexibility of various configurations has been studied in terms of the variation of probability due to small departures from the most probable configuration. The results obtained enable the determination of the peculiarities of the molecular ordering, as well as the construction of models of the structures of FLUORO1 and FLUORO2 in different modes of interaction. The mesophase nature has been correlated with the parameters introduced in this paper.     

Observation of rf SQUID characteristics in YBCO bulk at 77 K

The online version of the original article can be found at