Reassignment of the vibrational spectrum of benzimidazole.

New spectroscopic data on benzimidazole and benzimidazole-d2, using inelastic neutron scattering spectroscopy, has revealed previously unobserved bands. These new observations are incorporated into a complete assignment of the benzimidazole spectrum and shown to agree well with ab initio calculations on the system. The new assignment scheme eigenvectors have been correlated to those of indole.

Ammonium ions in alkali metal halide crystals: tunnelling and spin relaxation.

We have used low energy inelastic neutron scattering spectroscopy to examine the tunnelling spectroscopy of the ammonium ion in the (NH4)0.02Rb(x)K(0.98-x)I system. The concentration of different species were varied as x increased, this was followed systematically and the first consistent assignment scheme for these features is given. Differences were also found for the relaxation rate of the spin temperature inversions that could be generated in these species. At a critical concentration--about x = 0.04 mole fraction--the relaxation rates of the species changed dramatically.

Intermolecular interactions in solid benzene.

The lattice dynamics and molecular vibrations of benzene and deuterated benzene crystals are calculated from force constants derived from density-functional theory (DFT) calculations and compared with measured inelastic neutron-scattering spectra. A very small change (0.5%) in lattice parameter is required to obtain real lattice-mode frequencies across the Brillouin zone. There is a strong coupling between wagging and breathing modes away from the zone center. This coupling and sensitivity to cell size arises from two basic interactions. Firstly, comparatively strong interactions that hold the benzene molecules together in layers. These include an intermolecular interaction in which H atoms of one molecule link to the center of the aromatic ring of a neighboring molecule. The layers are held to each other by weaker interactions, which also have components that hold molecules together within a layer. Small changes in the lattice parameters change this second type of interaction and account for the changes to the lattice dynamics. The calculations also reveal a small auxetic effect in that elongation of the crystal along the b axis leads to an increase in internal pressure in the ac plane, that is, elongation in the b direction induces expansion in the a and c directions.

Chemical composition of lipophilic extractives released during the hot water treatment of wheat straw.

Treatment of wheat straw with hot water at 80-95 degrees C for 0.5 h at pH 6.0-8.0 released 41.0-53.0% of the original lipophilic extractives. The chemical compositions of six lipophilic extractives were determined by GC on a medium-length high-temperature capillary column without derivatization, thus giving a method for direct determination of individual components of free fatty and resin acids, sterols, waxes, sterol esters, and triglycerides. The extracts contained 68.7-75.8% lipophilic substances, comprising mainly free fatty acids (25.8-48.4%), waxes (9.4-27.0%), sterols (4.1-8.0%), triglycerides (3.3-11.0%), and sterol esters (2.6-5.1%). Minor amounts of diglycerides (0.3-0.5%), resin acid (0.5-3.1%), and phenolic compounds (0.9-3.6%) were also quantitatively determined in the extractives.

Totally chlorine-free bleaching of flax pulp.

Alkaline-sulphite Tamlin flax mill pulp of 34-41% brightness has been bleached with different totally chlorine-free (TCF) sequences (oxygen delignification, pressurised peroxide, peroxide without and with activator (TAED, tetraacetylethylenediamine) and with and without pre-treatment with ultrasound to 82% ISO brightness of the mill conventional CEH bleaching. Although the best results after oxygen delignification were obtained with pressurised peroxide, activated peroxide caused lower cellulose degradation and gave a higher pulp strength. The effects of temperature, retention time, chemical charge, TAED/peroxide ratio and alkalinity have been studied in order to maximise the brightness gain at lower viscosity loss. The chemistry and flexibility of TAED made it possible to activate the peroxide under conditions for which the peroxide alone is ineffective as a bleach, such as low alkalinity or low temperature. The presence of shives hindered the bleaching, but the bleached non-screened pulp was stronger than the screened one. Pre-treatment with ultrasound for 4 min of 1% pulp consistency gave 3-4% gain in ISO brightness for non-screened pulp and 2% for screened pulp and facilitated further delignification and peroxide bleaching.

Neutron scattering, infra red, Raman spectroscopy and ab initio study of L-threonine.

Inelastic incoherent neutron scattering spectra (IINS) were obtained for normal and deuterated L-threonine. Raman and infrared spectra were also recorded. Geometries were optimized for the zwitterion form using ab initio Hartree-Fock (HF) levels with 6-31G*, 6-311G*, 6-311G** and 6-311 + + G** basis sets. Force fields and normal modes were calculated and used as basis for an assignment of the spectral features.

Characterization and esterification of hemicelluloses from rye straw.

Hemicelluloses were extracted with 10% KOH/0.5% Na(2)B(4)O(7). 10H(2)O from delignified rye straw. Esterification of the hemicelluloses with various acyl chlorides was performed in a homogeneous N,N-dimethylformamide and lithium chloride system using 4-(dimethylamino)pyridine catalyst and triethylamine as a neutralizer. The degree of substitution was controlled between 0.37 and 1.65. Under an optimum condition (sample 14, molar ratio 3:1), >90% of the free hydroxyl groups in native hemicelluloses were stearoylated at 75 degrees C for 40 min. Meanwhile, the products were characterized by FT-IR and GPC techniques as well as their solubilities. The molecular mass measurements (31400-123300 g mol(-)(1)) showed only a minimal degradation of the macromolecular hemicelluloses during rapid reactions at 48-75 degrees C for 20-40 min.

Delignification of maize stems by peroxymonosulfuric acid, peroxyformic acid, peracetic acid, and hydrogen peroxide. 1. Physicochemical and structural characterization of the solubilized lignins.

Water-treated maize stems were subjected to delignification with peroxymonosulfuric acid at 20 degrees C for 144 h, with peroxyformic acid at 80 degrees C for 6 h, with peracetic acid at 50 degrees C for 6 h, and with 2% hydrogen peroxide at 45 degrees C for 12 h at pH 1.5, 4.4, 9.5, 11.5, 12.0, and 12.6, respectively, which solubilized 47.1, 91.3, 33.3, 16.6, 15.9, 17.4, 86.2, 87.7, and 91. 3% of the original lignin, respectively. Substantial lignins were released during the treatment with peroxyformic acid and hydrogen peroxide at pH > or =11.5, whereas an insignificant effect on delignification was observed by using peroxymonosulfuric acid, peracetic acid, and hydrogen peroxide under acidic, natural, and weakly alkaline media conditions. The structures of the isolated lignin preparations were investigated by chemical analysis, gel permeation chromatography, and UV, FT-IR, and (13)C NMR spectroscopy.

Physicochemical and structural characterization of alkali soluble lignins from oil palm trunk and empty fruit-bunch fibers.

Six alkali soluble lignin fractions were extracted from the cell wall materials of oil palm trunk and empty fruit-bunch (EFB) fibers with 5% NaOH, 10% NaOH, and 24% KOH/2% H(3)BO(3). All of the lignin fractions contained rather low amounts of associated neutral sugars (0.8-1.2%) and uronic acids (1.1-2.0%). The lignin fractions isolated with 5% NaOH from the lignified palm trunk and EFB fibers gave a relatively higher degree of polymerization as shown by weight-average molecular weights ranging between 2620 and 2840, whereas the lignin fractions isolated with 10% NaOH and 24% KOH/2% H(3)BO(3) from the partially delignified palm trunk and EFB fibers showed a relatively lower degree of polymerization, as shown by weight-average molecular weights ranging between 1750 and 1980. The results obtained by alkaline nitrobenzene oxidation showed that all of the lignin preparations contained a high proportion of noncondensed syringyl units with small amounts of noncondensed guaiacyl and fewer p-hydroxyphenyl units. The lignin fraction extracted with 5% NaOH from the lignified EFB fiber was mainly composed of beta-O-4 ether-linked units. Small amounts of 5-5', beta-5, and beta-beta' carbon-carbon linkages were also found to be present between the lignin structural units. Further studies showed that uronic, p-hydroxybenzoic, and ferulic acids in the cell walls of palm fibers were esterified to lignin.

Cost effectiveness of a single-function treatment center for cataract surgery.

PURPOSE: To compare the clinical and cost effectiveness of two models for cataract treatment: a single-function Cataract Treatment Centre (CTC) and a general ophthalmology service. SETTING: Cataract Treatment Centre and the general ophthalmology service at Sunderland Eye Infirmary, Sunderland, United Kingdom. METHODS: Two hundred patients were studied using two models of care: 100 in the CTC and 100 in the general ophthalmology service. Outcome measures were best corrected visual at 3 months postoperatively or at discharge and occurrence of surgery-related complications. All direct costs to the National Health Service were identified, measure, and assessed. RESULTS: Clinical outcomes in the two groups were similar. The average cost per patient was 496.90 pounds ($760.25) at the CTC and 566.34 pounds ($866.50) at the general ophthalmology service. The cost per patient treated as a day case in the general service group was 495.84 pounds ($758.63). Thus, treatment at the CTC was more cost effective than in the mixed service group and as cost effective as in the day case subgroup. CONCLUSIONS: Depending on local circumstances, day care must be delivered more cost effectively in a single-function center than in a general ophthalmology service. We recommend day care using local anesthesia and protocols for assessment, surgery, and follow-up.

Inelastic neutron-scattering study of the proton transfer dynamics in polyglycine I at 20 K.

Inelastic neutron-scattering (INS) spectra of three isotopic derivatives of polyglycine I (-COCH2NH-)n, (-COCD2NH-)n, and (-COCH2ND-)n at 20 K are presented from 30 to 4000 cm(-1). The band frequencies are compared to those observed in the infrared and Raman. Assignments in terms of group vibrations are proposed. These mostly resemble previous assignment schemes, except for the amide bands. The INS intensities reveal that the proton dynamics for the (N)H proton are totally different from those proposed previously. They are independent of the molecular frame and the valence bond approach is not consistent with observation. A phenomenological approach is proposed in terms of localized modes. The calculated intensities reveal that the (N)H stretching mode has two components at approximately 1377 and 1553 cm(-1). This is a dramatic change compared to all former assignments at approximately 3280 cm(-1) based on infrared and Raman data. These proton-dynamics are associated with a weakening of the NH bond due to the ionic character of the hydrogen bond (N(delta-)...H+...O(delta'-)) and proton transfer. The infrared and Raman spectra are re-examined and a new assignment scheme is proposed for the amide bands; the amide A and B bands are re-assigned to the overtones of the stretching modes. A symmetric double-minimum potential for the proton is consistent with all the observations.

A new look at proton transfer dynamics along the hydrogen bonds in amides and peptides.

Vibrational spectroscopy with inelastic neutron scattering can provide spectra that are more detailed and easier to interpret than optical spectra. The spectral intensity depends on energy transfer and kinetic momentum transfer, allowing determination of the potential function. Experiments reveal that the proton involved in intermolecular hydrogen bonding in N-methylacetamide and polyglycine I vibrates almost independently. An ionic representation (N(delta-)...H(+)...O(delta-)) of the hydrogen bond is more realistic than the normally accepted covalent model (NH...O). For polyglycine I, the proton experiences a local, symmetric double-minimum potential arising from dynamic exchange between the amide-like (CONH) and imidol-like (HOCN) forms of the peptide unit.

Vibrational mode analysis of guanine by neutron inelastic scattering.

The low-temperature neutron inelastic spectrum of guanine has been measured. In order to assign the intense peaks observed in this spectrum, a normal mode analysis has been performed, using the Wilson GF-method. The theoretical treatment is based on a non-redundant set of internal coordinates, and a simplified valence force-field approximation. Only the fundamentals have been considered for simulating the internal vibrational mode spectrum. The calculations account for the spectral shape as well as the main observed peaks.

Professional interrelationship: the midwife and the physician.

PIP: It has become clear that teamwork among midwives, obstetricians, and pediatricians can improve the well-being of mothers and their newborns. When the pregnant woman and her husband appreciate and understand that collective care is available, they can face the months of pregnancy and the outcome of labor with confidence and without fear. The midwife needs to cooperate completely in antenatal care and can assist in allaying the expressed and unexpressed fears of the woman, her husband, and the rest of the family. The midwife, in cooperation with an obstetrician, is the ideal person to prepare the woman intellectually and emotionally for childbirth. Teamwork is productive and saves both time and money. Midwives and doctors need to cooperate in educating the public that better care in pregnancy, delivery and puerperium diminishes the death rate of mothers and infants. Teamwork and cooperation begin with reciprocal respect for the skills of other team members. The midwife serves as an important communications link between the pregnant woman and the obstetrician as well as between the pregnant woman and the social and community services. The patterns of training varies greatly in midwifery and nurse instruction because of a lack of facilities in many countries, but a worldwife foundation of maternity care -- frequently illiterate and untrained -- exists upon which a better standard of midwifery may be built. The development of good interprofessional relationships on an international level is demonstrated by describing the formation and activities of the Joint Study Group on the Training and Practice of Midwives and Maternity Nurses. The project objective is to continue to improve the quality of life for mothers and children by including family planning instruction among the services provided by all midwives.^ieng