Orientational melting and reorientational motion in a cubane molecular crystal: a molecular simulation study

Detailed molecular simulations are carried out to investigate the effect of temperature on orientational order in cubane molecular crystal. We report a transition from an orientationally ordered to an orientationally disordered plastic crystalline phase in the temperature range 425-450 K. This is similar to the experimentally reported transition at 395 K. The nature of this transition is first order and is associated with a 4.8% increase in unit cell volume that is comparable to the experimentally reported unit cell volume change of 5.4% (Phys. Rev. Lett. 1997, 78, 4938). An orientational order parameter, eta(T), has been defined in terms of average angle of libration of a molecular 3-fold axis and the orientational melting has been characterized by using eta(T). The orientational melting is associated with an anomaly in specific heat at constant pressure (C(P)) and compressibility (kappa). The enthalpy of transition and entropy of transition associated with this orientational melting are 20.8 J mol(-1) and 0.046 J mol(-1) K(-1), respectively. The structure of crystalline as well as plastic crystalline phases is characterized by using various radial distribution functions and orientational distribution functions. The coefficient of thermal expansion of the plastic crystalline phase is more than twice that of the crystalline phase.     

Antimicrobial activity of new dumbbell-shaped phenothiazine cinnamides

Research on Chemical Intermediates - Herein, we report the synthesis and in vitro antibacterial and antifungal activities for twelve...     

Design,synthesis, and antibacterial studies of potent pyrazolinyltriazoles

Research on Chemical Intermediates - A library of pyrazolinyltriazole hybrids (3a–l, 4a–l) was synthesized via azide–alkyne dipolar (Huisgen) cycloaddition of azidoacetyl...     

A second-order splitting combined with orthogonal cubic spline collocation method for the Rosenau equation

A second-order splitting method is applied to a KdV-like Rosenau equation in one space variable. Then an orthogonal cubic spline collocation procedure is employed to approximate the resulting system. This semidiscrete method yields a system of differential algebraic equations (DAEs) of index 1. Error estimates in L² and L^∞ norms have been obtained for the semidiscrete approximations. For the temporal discretization, the time integrator RADAU5 is used for the resulting system. Some numerical experiments have been conducted to validate the theoretical results and to confirm the qualitative behaviors of the Rosenau equation. Finally, orthogonal cubic spline collocation method is directly applied to BBM (Benjamin–Bona–Mahony) and BBMB (Benjamin–Bona–Mahony–Burgers) equations and the well-known decay estimates are demonstrated for the computed solution. © 1998 John Wiley & Sons, Inc. Numer Methods Partial Differential Eq 14: 695–716, 1998     

Anomalous thermopower in the metalliclike phase of a 2D hole system

We report very low temperature ( T) thermopower and resistivity ( rho) measurements on variable-density, two-dimensional hole systems confined to GaAs quantum wells. As the hole density is lowered from 1.49x10(11) cm(-2) to 0.14x10(11) cm(-2), the system crosses from an insulating ( drho / dT less, similar0) to a metallic regime ( drho / dT>0) and finally displays insulating behavior ( drho / dT<0). Diffusion thermopower shows a striking sign reversal in a narrow range of density in the metallic regime, suggesting a qualitative change in the conduction or the scattering mechanism.     

A monopole mass filter with a hyperbolic V-shaped electrode

In this article we compare the classical monopole mass filter of von Zahn and the monopole mass filter with a hyperbolic V-shaped electrode. The experimental results and those of computer simulation for both mass spectrometers are presented. We show that the replacement of a conventional 90 degrees V-shaped electrode by an electrode with a hyperbolic profile substantially improves the peak shape of any given mass, and increases the mass resolution by a factor of 3-4 and the abundance sensitivity by a factor of 100. The potential of high analytical performance combined with electroforming techniques for electrode manufacture indicate future practical uses of such instruments. Copyright 1999 John Wiley & Sons, Ltd.     

Pressure-induced ordering in adamantane: a Monte Carlo simulation study

Isothermal-isobaric ensemble Monte Carlo simulation of adamantane has been carried out with a variable shape simulation cell. The low-temperature crystalline phase and the room-temperature plastic crystalline phases have been studied employing the modified Williams potential. We show that at room temperature, the plastic crystalline phase transforms to the crystalline phase on increase in pressure. Further, we show that this is the same phase as the low-temperature ordered tetragonal phase of adamantane. The high-pressure ordered phase appears to be characterized by a slightly larger shift of the first peak toward a lower value of r in C-C, C-H, and H-H radial distribution functions as compared to the low-temperature tetragonal phase. The coexistence curve between the crystalline and plastic crystalline phase has been obtained approximately up to a pressure of 4 GPa.     

Spectral, optical, and thermal studies of pure and Zn(II)-doped l-histidine hydrochloride monohydrate (LHHC) crystals

The influence of doping the transition metal Zn(II) on the growth, spectral, optical, and thermal properties of l-histidine hydrochloride monohydrate (LHHC) crystals grown by slow solvent evaporation method has been investigated. Structural characterizations of the grown crystals were carried out by single crystal X-ray diffraction analysis and it shows slight structural changes as a result of doping. The FT-IR spectral study reveals the presence of various functional groups and confirms the slight distortion of the structure of the crystals due to doping. The energy dispersive X-ray analysis reveals the incorporation of Zn(II) in the crystalline matrix of LHHC crystal. The UV?CVis spectral study was carried out to analyze the optical transmittance of the grown crystals and found that the transmittance is very high in the visible and UV regions for both pure and doped crystals. The second harmonic generation (SHG) for the grown crystals was confirmed by Nd:YAG laser. The scanning electron microscopy reveals the presence of defect centers and crystal voids. The thermal stability and purity of the grown crystals were analyzed by thermogravimetry, differential thermal analysis, and differential scanning calorimetry techniques.     

Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.     

Synthesis and spectral studies on some tetrahydrobenzoxanthen-11-ones: crystal and molecular structure of 9,9-dimethyl-12-(2-nitrophenyl)-8,9,10,12-tetrahydrobenzo[<Emphasis Type="Italic">a</Emphasis>]xanthen-11-one

A series of 12-aryl-8,9,10,12-tetrahydrobenzo[a]xanthen-11-ones have been synthesized by the multicomponent reaction (MCR) of β-naphthol, aryl aldehydes, and dimedone by using BF₃:OEt₂ as a catalyst. The derived compounds have been analyzed by IR, NMR (1D and 2D), and mass spectra. The single crystal X-ray structural analysis of 9,9-dimethyl-12-(2-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]-xanthen-11-one evidences the envelope conformation of the cyclohexane ring and the pyran ring tends to adopt flattened-boat conformation.