Low temperature crystal structure of N-Acetyl-L-Glutamic acid: comparison with the DFT calculated structure

N-acetyl-L-glutamic acid, crystallizes in the orthorhombic space group P2(1)2(1)2(1) with unit cell parameters a = 4.747(3), b = 12.852(7), c = 13.906(7) Å, V = 848.5(8) Å3, Z = 4, density (calculated) = 1.481 mg/m3, linear absorption coefficient 0.127 mm−1. The crystal structure determination was carried out with MoKalpha X-ray data measured with liquid nitrogen cooling at 100(2) K temperature. In the final refinement cycle the data/restraints/parameter ratios were 1,691/0/131; goodness-of-fit on F(2) = 1.122. Final R indices for [I > 2sigma(I)] were R1 = 0.0430, wR2 = 0.0878 and R indices (all data) R1 = 0.0473, wR2 = 0.0894. The largest electron density difference peak and hole were 0.207 and −0.154 eÅ(−3). Details of the molecular geometry are discussed and compared with a model DFT structure calculated using Gaussian 98.

Absolute configuration of conformationally flexible cis-dihydrodiol metabolites by the method of confrontation of experimental and calculated electronic CD spectra and optical rotations

We have determined the absolute configurations of conformationally flexible cis-dihydrodiol metabolites (cis-1,2-dihydroxy-3,5-cyclohexadienes), bearing different substituents (e.g., Br, F, CF3, CN, Me) in 3- and 5-positions, by the method of confrontation of experimental and calculated electronic CD spectra and optical rotations. Convergent results were obtained by both methods in eight out of ten cases. For the difficult cases, where either conformer population and/or chiroptical properties (calculated rotational strengths of the long-wavelength Cotton effect or optical rotations) of contributing conformers remain inconclusive, the absolute configuration could still be correctly assigned based on one of the biased properties (either ECD or optical rotation). This approach appears well-suited for a broad spectrum of conformationally flexible chiral molecules.

Electron impact excitation collision strengths for neon-like Ni XIX calculated using the relativistic R-matrix method

In a recent paper [Pramana - J. Phys. 64, 129 (2005)] results have been presented for electron impact excitation collision strengths for transitions among the fine-structure levels of the 2s(2)2p(6) and 2s(2)2p(5)3s configurations of Ni XIX. In this paper we demonstrate through an independent calculation with the relativistic R-matrix code that those results are unreliable and the conclusions drawn are invalid.

Calculated and observed long term performance of Leneghans embankment

This paper presents the finite element (FE) analysis of the consolidation of the foundation of an embankment constructed over soft clay deposit which shows significant time dependent behaviour and was improved with prefabricated vertical drains. To assess the capability of a simple elastic viscoplastic (EVP) model to predict the long term performance of a geotechnical structure constructed on soft soils, a well documented (Leneghans) embankment was analyzed to predict its long term behaviour characteristics. Two fully coupled two dimensional (2D) plane strain FE analyses have been carried out. In one of these, the foundation of the embankment was modelled with a relatively simpler time dependent EVP model and in the other one, for comparison purposes, the foundation soil was modelled with elasto-plastic Modified Cam-clay (MCC) model. Details of the analyses and the results are discussed in comparison with the field performance. Predictions from the creep (EVP) model were found to be better than those from Elasto-plastic (MCC) analysis. However, the creep analysis requires an additional parameter and additional computational time and resources. © 2011 Taylor & Francis.

The Columbian Orator : containing a variety of original and selected pieces ; together with rules ; calculated to improve youth and othersin the ornamental and useful art of eloquence

UANL

Can climate trends be calculated from reanalysis data?

Several global quantities are computed from the ERA40 reanalysis for the period 1958-2001 and explored for trends. These are discussed in the context of changes to the global observing system. Temperature, integrated water vapor (IWV), and kinetic energy are considered. The ERA40 global mean temperature in the lower troposphere has a trend of +0.11 K per decade over the period of 1979-2001, which is slightly higher than the MSU measurements, but within the estimated error limit. For the period 1958 2001 the warming trend is 0.14 K per decade but this is likely to be an artifact of changes in the observing system. When this is corrected for, the warming trend is reduced to 0.10 K per decade. The global trend in IWV for the period 1979-2001 is +0.36 mm per decade. This is about twice as high as the trend determined from the Clausius-Clapeyron relation assuming conservation of relative humidity. It is also larger than results from free climate model integrations driven by the same observed sea surface temperature as used in ERA40. It is suggested that the large trend in IWV does not represent a genuine climate trend but an artifact caused by changes in the global observing system such as the use of SSM/I and more satellite soundings in later years. Recent results are in good agreement with GPS measurements. The IWV trend for the period 1958-2001 is still higher but reduced to +0.16 mm per decade when corrected for changes in the observing systems. Total kinetic energy shows an increasing global trend. Results from data assimilation experiments strongly suggest that this trend is also incorrect and mainly caused by the huge changes in the global observing system in 1979. When this is corrected for, no significant change in global kinetic energy from 1958 onward can be found.

Is the OECD acute worm toxicity test environmentally relevant? The effect of mineral form on calculated lead toxicity

In a series of experiments the toxicity of lead to worms in soil was determined following the draft OECD earthworm reproduction toxicity protocol except that lead was added as solid lead nitrate, carbonate and sulphide rather than as lead nitrate solution as would normally be the case. The compounds were added to the test soil to give lead concentrations of 625-12500 pg Pb g-1 of soil. Calculated toxicities of the lead decreased in the order nitrate > carbonate > sulphide, the same order as the decrease in the solubility of the metal compounds used. The 7-day LC50 (lethal concentration when 50% of the population is killed) for the nitrate was 5321 +/- 275 mug Pb g(-1) of soil and this did not change with time. The LC50 values for carbonate and sulphide could not be determined at the concentration ranges used. The only parameter sensitive enough to distinguish the toxicities of the three compounds was cocoon (egg) production. The EC50S for cocoon production (the concentration to produce a 50% reduction in cocoon production) were 993, 8604 and 10 246 mug Pb g(-1) of soil for lead nitrate, carbonate and sulphide, respectively. Standard toxicity tests need to take into account the form in which the contaminant is present in the soil to be of environmental relevance. (C) 2002 Elsevier Science Ltd. All rights reserved.

Calculated rotational and rovibrational spectra of D2S and HDS

Rovibrational energy levels, transition frequencies, and linestrengths are computed variationally for the sulfur hydrides D2S and HDS, using ab initio potential energy and dipole surfaces. Wave-numbers for the pure rotational transitions agree to within 0.2 cm−1 of the experimental lines. For the fundamental vibrational transitions, the band origins for D2S are 860.4, 1900.6, and 1912.0 cm−1 for ν2, ν1, and ν3, respectively, compared with the corresponding experimental values of 855.4, 1896.4, and 1910.2 cm−1. For HDS, we compute ν2 to be 1039.4 cm−1, compared with the experimental value of 1032.7 cm−1. The relative merits of local and normal mode descriptions for the overtone stretching band origins are discussed. Our results confirm the local mode nature of the H2S, D2S, and HDS system.