The donor OH stretching–libration dynamics of hydrogen-bonded methanol dimers in cryogenic matrices

FTIR spectra of the methanol dimer trapped in neon matrices are presented.</p

JET-FTIR-SPECTROSCOPY OF PYRROLE CLUSTERS

Author Institution: Institut fur Physikalische Chemie, Universitat Gottingen, Tammannstr. 6, D-37077 Gottingen, GermanyJet-FTIR spectroscopy is a powerful technique to investigate small hydrogen bonded clusters} \textbf{118}, 2001, 331--359.}. The filet-jet-spectrometer combines a $600\times0.2$\,mm\textsuperscript{2} slit nozzle with a commercial FTIR-instrument} \textbf{219}, 2005, 379--388.}.\\ Pyrrole is a five-membered heterocyclic aromat with hydrogen bond donor (N--H) and acceptor ($\pi$-system) functionalities. Weak \mbox{N--H$\cdots\pi$} hydrogen bonds} \textbf{108}, 2004, 6953--6967.} play an important role in biological systems. Therefore, weakly bound aggregates of pyrrole and some of its methylated derivatives have been systematically characterised by the filet-jet-spectroscopy.\\ In pyrrole-2-carboxaldehyde, the additional carbonyl group offers a better hydrogen bond acceptor site and leads to the formation of more conventional N--H$\cdots$O hydrogen bonds. Its dimer has therefore been investigated as a small model system for hydrogen bonding in peptides

The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer.

The effect of strong intermolecular hydrogen bonding on torsional degrees of freedom is investigated by far-infrared absorption spectroscopy for different methanol dimer isotopologues isolated in supersonic jet expansions or embedded in inert neon matrices at low temperatures. For the vacuum-isolated and Ne-embedded methanol dimer, the hydrogen bond OH librational mode of the donor subunit is finally observed at ∼560 cm(-1), blue-shifted by more than 300 cm(-1) relative to the OH torsional fundamental of the free methanol monomer. The OH torsional mode of the acceptor embedded in neon is observed at ∼286 cm(-1). The experimental findings are held against harmonic predictions from local coupled-cluster methods with single and double excitations and a perturbative treatment of triple excitations [LCCSD(T)] and anharmonic. VPT2 corrections at canonical MP2 and density functional theory (DFT) levels in order to quantify the contribution of vibrational anharmonicity for this important class of intermolecular hydrogen bond vibrational motion

PROPERTIES OF SIZE SELECTED SODIUM DOPED SOLVENT CLUSTERS

Author Institution: Max-Planck-Institut fur Dynamik und Selbstorganisation, Bunsenstr. 10, D-37073 Gottingen, Germany; Institut fur Physikalische Chemie, Universitat Gottingen, Tammannstr. 6, D-37077 Gottingen, GermanyThe properties of hydrogen bonded solvent clusters are investigated with a size selective molecular beam experiment. The doped solvent clusters were generated in a continuous supersonic pinhole expansion and were photoionized by a tunable dye laser system, follwed by mass analysis in a reflectron time-of-flight mass spectrometer.\\ Sodium doped ammonia clusters show a strong size dependence of the ionization potential (IP). It decreases with the size of the clusters} \textbf{122}, 2005, 134301.}. The IPs of sodium doped water clusters $\mathrm{Na(H_2O)_n}$ only show a size dependent decrease for clusters up to n=4. For larger clusters a constant IP is found} \textbf{67}, 1991, 1767-1770.}.\\ The IPs provide important information on the cluster structures. Currently, size selective properties of sodium doped methanol clusters are being investigated, to learn more about the structures of these clusters and the solvated electrons.\

The furan microsolvation blind challenge for quantum chemical methods: First steps

© 2018 Author(s). Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2-methylfuran and 2,5-dimethylfuran with methanol. The dimers were investigated through IR spectroscopy of a supersonic jet expansion. From the measured bands, it was possible to identify a persistent hydrogen bonding OH-O motif in the predominant species. From the presence of another band, which can be attributed to an OH-π interaction, we were able to assert that the energy gap between the two types of dimers should be less than or close to 1 kJ/mol across the series. These values served as a first evaluation ruler for the 12 entries featured in the challenge. A tentative stricter evaluation of the challenge results is also carried out, combining theoretical and experimental results in order to define a smaller error bar. The process was carried out in a double-blind fashion, with both theory and experimental groups unaware of the results on the other side, with the exception of the 2,5-dimethylfuran system which was featured in an earlier publication

A microLed imager for AR headset for use in high luminance environment

Today, popular Augmented Reality headsets suffer from a lack of brightness to allow the diffusion of readable information against a very bright landscape, in particular for avionics use, and more generally, outdoor applications.We present in this paper, the project “HiLICo”, aiming to develop an emissive GaN micro-displays with 1640 x 1032 pixel resolution (WUXGA), 9.5-|jm pixel pitch, very high brightness (over 1Mcd/ cm2) and good form factor capabilities that will enable the design of ground breaking compact see-through system for next generation Avionics applications

Capture the fracture: a best practice framework and global campaign to break the fragility fracture cycle

Summary The International Osteoporosis Foundation (IOF) Capture the Fracture Campaign aims to support implementation of Fracture Liaison Services (FLS) throughout the world. Introduction FLS have been shown to close the ubiquitous secondary fracture prevention care gap, ensuring that fragility fracture sufferers receive appropriate assessment and intervention to reduce future fracture risk. Methods Capture the Fracture has developed internationally endorsed standards for best practice, will facilitate change at the national level to drive adoption of FLS and increase awareness of the challenges and opportunities presented by secondary fracture prevention to key stakeholders. The Best Practice Framework (BPF) sets an international benchmark for FLS, which defines essential and aspirational elements of service delivery. Results The BPF has been reviewed by leading experts from many countries and subject to beta-testing to ensure that it is internationally relevant and fit-for-purpose. The BPF will also serve as a measurement tool for IOF to award ‘Capture the Fracture Best Practice Recognition’ to celebrate successful FLS worldwide and drive service development in areas of unmet need. The Capture the Fracture website will provide a suite of resources related to FLS and secondary fracture prevention, which will be updated as new materials become available. A mentoring programme will enable those in the early stages of development of FLS to learn from colleagues elsewhere that have achieved Best Practice Recognition. A grant programme is in development to aid clinical systems which require financial assistance to establish FLS in their localities. Conclusion Nearly half a billion people will reach retirement age during the next 20 years. IOF has developed Capture the Fracture because this is the single most important thing that can be done to directly improve patient care, of both women and men, and reduce the spiralling fracture-related care costs worldwide.</p

The first microsolvation step for furans : new experiments and benchmarking strategies

The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrared and microwave spectra in supersonic jet expansions are used to quantify the docking preference and some relevant quantum states of the model complexes. Microwave spectroscopy strictly rules out in-plane docking of methanol as opposed to the top coordination of the aromatic ring. Contrasting comparison strategies, which emphasize either the experimental or the theoretical input, are explored. Within the harmonic approximation, only a few composite computational approaches are able to achieve a satisfactory performance. Deuteration experiments suggest that the harmonic treatment itself is largely justified for the zero-point energy, likely and by design due to the systematic cancellation of important anharmonic contributions between the docking variants. Therefore, discrepancies between experiment and theory for the isomer abundance are tentatively assigned to electronic structure deficiencies, but uncertainties remain on the nuclear dynamics side. Attempts to include anharmonic contributions indicate that for systems of this size, a uniform treatment of anharmonicity with systematically improved performance is not yet in sight

Mating plugs in polyandrous giants: Which sex produces them, when, how and why?

10.1371/journal.pone.0040939PLoS ONE77

Prevalence and incidence of iron deficiency in European community-dwelling older adults : An observational analysis of the DO-HEALTH trial

Background and aim Iron deficiency is associated with increased morbidity and mortality in older adults. However, data on its prevalence and incidence among older adults is limited. The aim of this study was to investigate the prevalence and incidence of iron deficiency in European community-dwelling older adults aged ≥ 70 years. Methods Secondary analysis of the DO-HEALTH trial, a 3-year clinical trial including 2157 community-dwelling adults aged ≥ 70 years from Austria, France, Germany, Portugal and Switzerland. Iron deficiency was defined as soluble transferrin receptor (sTfR) > 28.1 nmol/L. Prevalence and incidence rate (IR) of iron deficiency per 100 person-years were examined overall and stratified by sex, age group, and country. Sensitivity analysis for three commonly used definitions of iron deficiency (ferritin  1.5) were also performed. Results Out of 2157 participants, 2141 had sTfR measured at baseline (mean age 74.9 years; 61.5% women). The prevalence of iron deficiency at baseline was 26.8%, and did not differ by sex, but by age (35.6% in age group ≥ 80, 29.3% in age group 75–79, 23.2% in age group 70–74); P  1.5. Occurrences of iron deficiency were observed with IR per 100 person-years of 9.2 (95% CI 8.3–10.1) and did not significantly differ by sex or age group. The highest IR per 100 person-years was observed in Austria (20.8, 95% CI 16.1–26.9), the lowest in Germany (6.1, 95% CI 4.7–8.0). Regarding the other definitions of iron deficiency, the IR per 100 person-years was 4.5 (95% CI 4.0–4.9) for ferritin  1.5. Conclusions Iron deficiency is frequent among relatively healthy European older adults, with people aged ≥ 80 years and residence in Austria and Portugal associated with the highest risk