Molecular Orbital Calculations on 2, 4, 6-Trinitrotoluene

Three ab initio calculations (HF/6-3IG, HF/6-3IG*, and HF/6-3IG**) on 2,4,6-trinitrotoluene were made, The results compare well with xray data, except dihedral angles of NO₂ relative to the plane of the benzene ring. The deviations are attributed to packing forces and steric effects in the crystal. The most stable structure was a torsional angle 10° of the methyl top with the benzene ring, unlike toluene. The rotational barriers of the methyl top and the 4-nitro group are small. Hydrogen bonding, dipole moments and total atomic charges arc calculated.     

An easy and fast way to determine the enantiomeric purity of substituted cyclanones

The determination of the enantiomeric purity of 2 or 3-substituted cyclanones, particularly cyclohexanones, is conveniently achieved by derivatisation into cyclic aminals with commercially available (R, R)-1,2-diphenylethylenediamine. The derivatisation procedure is directly done into the NMR tube, instantaneously, and ¹³C NMR allows an accurate measure of the ee.     

A high performance liquid chromatographic assay for AMP-deaminase activity in the erythrocytes of healthy subjects and patients with inherited purine disorders

A novel method for measuring AMP-deaminase activity in human erythrocytes is presented, based on the determination of the reaction product, IMP, using high performance liquid chromatography. IMP formation was found to be proportional both to the incubation time and the amount of haemolysate over a wide range. The minimal detectable AMP-deaminase activity was more than 1000 times lower than the mean activity found in healthy controls (1083 nmol/h/mg Hb). No marked difference of activity was found in the patients with the following inherited purine disorders: familial juvenile gouty nephropathy and deficiencies of adenosine deaminase, hypoxanthine-guanine phosphoribosyltransferase or adenine phosphoribosyltransferase. The activity in the erythrocytes of patients with chronic renal failure was also similar to controls. The existence of subjects with low erythrocyte AMP-deaminase activity in the population has been confirmed.     

Optical probing of thin liquid crystal layers using the prism-coupling technique

Prism-coupling work in polymer aligned liquid crystal layers is presented with special emphasis being placed on the ferroelectric chiral smectic C phase, of interest to electro-optic device fabrication. Experimental results as a function of temperature, wavelength and DC applied voltage are presented, together with a study of sp mixing which may have potential device applications as well as being an elegant technique with which to establish the optical dielectric tensor configuration in thin, aligned liquid crystal layers.     

The liquid-crystalline behaviour of amphiphilic ethane-1,2-diol derivatives incorporating a six membered ring in their principal structure

Novel 3-phenyloxy substituted propane-1,2-diol derivatives, 4-(4-n-hexyloxyphenyl)-butane-1,2-diol and 4-(trans-4-n-pyropylcyclohexyl)-butane-1,2-diol have been synthesized and their thermal behaviour has been studied. These compounds exhibit thermotropic and, after addition of water, also lyotropic liquid-crystalline behaviour. The clearing temperatures of the smectic mesophases were found to be strongly dependent on the alkyl chain length and on the structural units that link the aromatic ring to the alkyl chain and to the diol unit. The behaviour of the aromatic compounds is compared with that of the cyclohexane derivative. Thereby it has been realized that the mesophase stability of the amphiphilic diols incorporating a rigid unit is largely determined by both, the molecular geometry (molecular shape and intramolecular flexibility) and the amphiphilic structural pattern.     

Magnetic resonance findings in sarcoidosis of the thorax.

Fifteen patients with sarcoidosis underwent thoracic MRI examinations. The T2 signal intensity of lymphadenopathy varied, with no characteristic pattern noted. Three of four patients with bright lymph nodes on T2 images had stage I sarcoidosis, but low intensity nodes were also seen in stage I patients. Coronal images were complementary to axial images and better depicted subcarinal adenopathy. MRI does not distinguish the lymphadenopathy of sarcoidosis from other entities, but is useful for defining the anatomic extent of disease and differentiating pulmonary artery enlargement from adenopathy.     

On the retrograde condensation of one or two liquids

This contribution discusses the phenomena of retrograde condensation of one or two liquids. It w1 be shown that both phenomena can be well understood. Also the relation of retrograde condensation of one liquid phase with the condensation behavior of natural gas will be discussed. Similarly that of two liquid phases with multiple phase behavior occurring in low temperature reservoir fluids will be pointed out.     

Fluorescent humic substances–arsenic complex in well water in areas where blackfoot disease is endemic in Taiwan

The relationship between the four components, (1) fluorescence intensity, (2) arsenic concentration, (3) pH and (4) total dissolved solids, (TDS) measured in well waters from areas in Taiwan where blackfoot disease (BFD) is endemic was studied, as well as the relationships between the four degrees of BFD and each of the above four symptomatic components, in order to evaluate the etiological factors of BFD more progressively. The following 95% confidence intervals were obtained in well water samples (n = 1189): fluorescence intensity, 26.837–32.570; arsenic concentration, 0.103–0.127 mg dm^?3; pH, 7.466–7.519; and TDS 733.063–801.647 mg dm^?3. Fluorescence intensities of the four degrees of BFD were not all the same (F = 64.54, P < 0.001), and nor were arsenic concentrations (F = 72.03, P < 0.001), pH values (F = 7.30, P < 0.001), nor TDS values (F = 10.76, P < 0.001). In addition, multiple comparisons indicate that the higher the epidemical degree, the higher the fluorescence intensities, arsenic concentrations and pH values become; however, such a relationship is not found for TDS values. Moreover, the fluorescence intensities have positive linear correlations with arsenic concentrations (r = 0.49, P < 0.001), pH (r = 0.25, P < 0.001), and TDS (r = 0.18, P < 0.001), as do the arsenic concentrations with pH (r = 0.22, P < 0.001). Of the four epidemical degree groups, pairs are not significantly different from one another in correlation coefficients between fluorescence intensity and arsenic concentration, which implies a steady relationship between fluorescent compounds and arsenic. We conclude that fluorescent compounds in well water, as possible etiological factors of BFD, are closely related to arsenic along with pH and TDS values in the areas where BFD is endemic. In addition, we infer that a complex is formed by fluorescent compounds, arsenic and other metals.