Synthesis, reactivity and structural characterisation of bicyclic tetraphosphapentazanes

The diphenoxy bicyclic tetraphosphapentazane derivatives (EtN)(5)P-4(OPh)(2) 2 and its monoxide (EtN)(5)P-4(O)(OPh)(2) 3 have been prepared. Both 2 and 3 exist as a mixture of two isomers. One isomer of (EtN)(5)P-4(O)(OPh)(2) 3a has been isolated and its reaction with tetrachloro-1,2-benzoquinone yielded (EtN)(5)P-4(O)(OPh)(2)(O2C6Cl4) 5 in which the junction phosphorus atom becomes five-co-ordinated. Treatment of 2 or 3a with [Mo(CO)(4)(nbd)] (nbd = norbornadiene, bicyclo[2.2.1]hepta-2,5-diene), on the other hand, yielded the chelate complex [Mo(CO)(4){(EtN)(5)P-4(O)(n)(OPh)(2)}] (n = 0 or 1; 6 or 7) in which the peripheral phosphorus atoms are bonded to the metal. The structures of 3a and 5-7 have been confirmed by single-crystal X-ray diffraction studies. The two P3N3 rings in 3a and 5 adopt twist/twist and irregular/twist conformations respectively; the phenoxy substituents occupy the 'pseudo axial' positions. However, an ideal chair conformation is observed for the P3N3 rings in 6 and 7 with the phenoxy substituents taking up the 'pseudo equatorial' positions. The NMR spectroscopic data for the compounds are discussed.

Structure of the disodium salt of glucose 1-phosphate hydrate, 2Na+.C6H11O9P2-.3.5H2O

Mr= 367.2, monoclinic, C2, a = 8.429 (1),b= 10.184(2), c= 16.570(2)A, /~= 99.18 (1) °, U= 1404.2 A 3, z = 4, D m = 1.73, D x = 1.74 Mg m -3,Cu K~, 2 = 1.5418 A, g = 2.99 mm -1, F(000) = 764,T= 300K, final R for 1524 observed reflections is0.069. The endocyclic C-O bonds in the glucose ring are nearly equal with C(5)-O(5)= 1.445 (10) and C(1)-O(5)= 1.424(10). The pyranose sugar ring adopts a 4C 1 chair conformation. The conformation about the exocyclic C(5)-C(6) bond is gauche-gauche, in contrast to gauche-trans observed in the structure of the dipotassium salt of glucose 1-phosphate. The phosphate ester bond, P-O(1), is 1.641 (6)A, slightly longer than the 'high-energy' P-,.O bond in the monopotassium salt of phosphoenolpyruvate [1.612 (6)A]. Two sodium ions are six coordinated while the third has only five neighbours.

Structure of (4-chloro-2-methylphenoxy) acetamide

C9H10ClNO2, Mol · wt = 199.69, monoclinic, C2/c, Z = 8, a = 15.782(2) Å, b = 3.958(1) Å, c = 29.448(2) Å, β = 92.08°, ν = 1838.35 Å3, ϱc = 1.443 g cm−3, ϱ0 = 1.438(2) g cm−3. The structure of (4-chloro-2-methylphenoxy) acetamide (2M4ClPA) was determined by direct methods and refined by full-matrix least-squares methods to R = 0.079. The molecules dimerize about a centre of symmetry and the N – H⋯O distance is = 2.909(3) Å.

Crystal structure of the charge-transfer complex promethazine picrate

Promethazine picrate (C23H23N5O7S) crystallises in the triclinic space group P[unk] with a = 8.137(1), b = 8.144(3), c = 19.224(6) Å, α = 87.78(3), β = 79.97(2), γ = 70.57(2)° and two molecules per unit cell. The structure was solved by direct methods (MULTAN 80) using 2438 observed reflections [I > 2.5 σ(I)]. Refinement was carried out by block-diagonal least-squares methods to a final R = 0.052. The picrate group is planar and is almost perpendicular to the promethazine plane. The two groups are joined by a hydrogen bond. The pairs of molecules related by a centre of symmetry make a molecular arrangement where promethazine and picrate groups are packed in sheets in three dimensions.

Bile-Acids in Asymmetric-Synthesis.2. Cholic-Acid Derived Novel Chiral Auxiliaries For Asymmetric Diels-Alder Reactions

Cholic acid-based chiral acrylate 5 yields a Diels-Alder adduct with cyclopent

Construction of energy-level diagram of oriented benzene using connectivity information obtained by modified z-cosy experiment

Experiments involving selective perturbation of a transition yield information about the directly connected transitions, which in turn yield information for deriving the parameters of the spin Hamiltonian of oriented molecules. Problems involved with selective perturbation are removed by the use of a two-dimensional experiment, namely, the modified Z-COSY-experiment, The use of this experiment is demonstrated for obtaining the connectivity information and for determining the parameters of the spin Hamiltonian of oriented benzene, a strongly coupled six-spin system

The foraging ecology of dhole (Cuon alpinus) in Mudumalai Sanctuary, southern India

Two dhole (Cuon alpinus) packs were monitored in Mudumalai Sanctuary, southern India, during 1989-93 to look at population dynamics, movement pattern, and foraging strategy and their inter-relationship with the maintenance of social groups. Pack size fluctuated substantially (4-18 and 4-25 in the two packs) owing to dispersal and demographic factors such as females not breeding in a given year. Both packs killed a much higher proportion of chital (Axis axis) and sambar (Cervus unicolor) fawns (< one year old) than their availability in the population. There was no correlation between pack size and body weight of prey killed, while per capita consumption of meat declined with increasing pack size. Home-range area (83.3 km(2) and 54.2 km(2) for the two packs) was not correlated with pack size. Pack movement from one resource patch (consisting of resting sites and aggregations of prey species) to another was not random or based on factors such as inter-patch distance or relative prey densities. There was no difference in mean residence time of the pack across the four resource patches; the pack moved across these in a sequential manner in one direction. We conclude that dholes live in groups not because of any advantages accruing from enhanced group sizes through increased per capita yield of food, but as a consequence of the dispersion of resources.

An interesting feature of the vapour pressure curve

There exists a maximum in the products of the saturation properties such as T(p(c) - p) and p(T-c - T) in the vapour-liquid coexistence region for all liquids. The magnitudes of those maxima on the reduced coordinate system provide an insight to the molecular complexity of the liquid. It is shown that the gradients of the vapour pressure curve at temperatures where those maxima occur are directly given by simple relations involving the reduced pressures and temperatures at that point. A linear relation between the maximum values of those products of the form [p(r)(1 - T-r)](max) = 0.2095 - 0.2415 [T-r(1 - p(r))](max) has been found based on a study of 55 liquids ranging from non-polar monatomic cryogenic liquids to polar high boiling point liquids.

Electron diffraction structure analysis: structural research with low-quality diffraction data

Electron Diffraction Structure Analysis (EDSA) with data from standard selected-area electron diffraction (SAED) is still the method of choice for structure determination of nano-sized single crystals. The recently determined heavy atom structure α-Ti2Se (Albe & Weirich, 2003) is used as an example to illustrate the developed procedure for structure determination from two-dimensionally SAED data via direct methods and kinematical least-squares refinement. Despite the investigated crystallite had a relatively large effective thickness of about 230 Å as determined from dynamical calculations, the obtained structural model from SAED data was found in good agreement with the result from an earlier single crystal X-ray study (Weirich, Pöttgen & Simon, 1996). Arguments, which support the validity of the used quasi-kinematical approach, are given in the text. The influences of dynamical and secondary scattering on the quality of the data and the structure solution are discussed. Moreover, the usefulness of first-principles calculations for verifying the results from EDSA is demonstrated by two examples, whereas one of the structures was unattainable by conventional X-ray diffraction.

Interactions between oppositely-charged vs. those between like-charged species in crystal of aminoacetonitrile picrate: a charge density investigation

Energy and charge aspects of two types of ion association - between oppositely-charged and between like-charged species - were quantified using the topological analysis of the electron density function derived from the low-temperature X-ray diffraction experiment for a crystal of aminoacetonitrile picrate (sp. gr. Cmca, Z = 8, R = 0.0187), providing an experimental evidence of their ``equal rights'' in crystal packing formation.

Classification, representation, and automatic extraction of deformation features in sheet metal parts

This paper presents classification, representation and extraction of deformation features in sheet-metal parts. The thickness is constant for these shape features and hence these are also referred to as constant thickness features. The deformation feature is represented as a set of faces with a characteristic arrangement among the faces. Deformation of the base-sheet or forming of material creates Bends and Walls with respect to a base-sheet or a reference plane. These are referred to as Basic Deformation Features (BDFs). Compound deformation features having two or more BDFs are defined as characteristic combinations of Bends and Walls and represented as a graph called Basic Deformation Features Graph (BDFG). The graph, therefore, represents a compound deformation feature uniquely. The characteristic arrangement of the faces and type of bends belonging to the feature decide the type and nature of the deformation feature. Algorithms have been developed to extract and identify deformation features from a CAD model of sheet-metal parts. The proposed algorithm does not require folding and unfolding of the part as intermediate steps to recognize deformation features. Representations of typical features are illustrated and results of extracting these deformation features from typical sheet metal parts are presented and discussed. (C) 2013 Elsevier Ltd. All rights reserved.

Next-generation optical microscopy

A new breed of microscopy techniques is coming to the forefront of optical imaging. They enhance the attainable 3D resolution of imaging in live and ``fixed'' cells' (with minimal structural perturbation) by greater than tenfold, bringing subcellular structures in sharp focus Along with long-term imaging, deep tissue and high throughput capablities, new insights in various fields of biology are being generated. The main set of these next-generation optical microscopy techniques along with select applications is described in this article.

Analytical test functions for free vibration analysis of rotating non-homogeneous Timoshenko beams

In this paper, the governing equations for free vibration of a non-homogeneous rotating Timoshenko beam, having uniform cross-section, is studied using an inverse problem approach, for both cantilever and pinned-free boundary conditions. The bending displacement and the rotation due to bending are assumed to be simple polynomials which satisfy all four boundary conditions. It is found that for certain polynomial variations of the material mass density, elastic modulus and shear modulus, along the length of the beam, the assumed polynomials serve as simple closed form solutions to the coupled second order governing differential equations with variable coefficients. It is found that there are an infinite number of analytical polynomial functions possible for material mass density, shear modulus and elastic modulus distributions, which share the same frequency and mode shape for a particular mode. The derived results are intended to serve as benchmark solutions for testing approximate or numerical methods used for the vibration analysis of rotating non-homogeneous Timoshenko beams.