Structural studies of two Tinuvin® P analogs: 2-(2,4-Dimethylphenyl)- 2H-benzotriazole and 2-phenyl-2H-benzotriazole

2-(2,4-Dimethylphenyl)-2H-benzotriazole (1) has been synthesized in a three step procedure starting from 2,4-dimethyl-N-(2-nitrophenyl)benzamide via a 5-(2,4-dimethylphenyl)-1-(2-nitrophenyl)-1H-tetrazole intermediate. Its structure and those of Tinuvin® P and 2-phenyl-2H-benzotriazole (5) have been studied by multinuclear NMR (1H-, 13C- and 15N-) in solution and in the solid state. X-ray diffraction analysis of 1 and 5 allowed to us establish the molecular conformation around the single bond connecting the two aromatic systems, in agreement with the conclusions drawn from the NMR study. In the case of 1 ab initio geometry optimization was achieved at the Hartree-Fock HF/6-31G** and DFT B3LYP/6-31G ** levels. © 2007 by MDPI.Peer Reviewe

Fast degenerate double proton transfer in the solid state between two indazolinone tautomers

The neutral dimer formed by 4,6-difluoro-1H,2H-indazolin-3-one and 3-hydroxy-4,6-difluoro-1H-indazole linked by two hydrogen bonds presents a very fast intermolecular double proton transfer in the solid state (ISSPT). The combined use of crystallography, solid state NMR and DFT [B3LYP/6-311++G(d,p)] calculations supports this interesting observation and allows us to estimate a barrier of about 20 kJ mol-1. © 2010 The Royal Society of Chemistry.Peer Reviewe

Photography-based taxonomy is inadequate, unnecessary, and potentially harmful for biological sciences

The question whether taxonomic descriptions naming new animal species without type specimen(s) deposited in collections should be accepted for publication by scientific journals and allowed by the Code has already been discussed in Zootaxa (Dubois & Nemésio 2007; Donegan 2008, 2009; Nemésio 2009a–b; Dubois 2009; Gentile & Snell 2009; Minelli 2009; Cianferoni & Bartolozzi 2016; Amorim et al. 2016). This question was again raised in a letter supported by 35 signatories published in the journal Nature (Pape et al. 2016) on 15 September 2016. On 25 September 2016, the following rebuttal (strictly limited to 300 words as per the editorial rules of Nature) was submitted to Nature, which on 18 October 2016 refused to publish it. As we think this problem is a very important one for zoological taxonomy, this text is published here exactly as submitted to Nature, followed by the list of the 493 taxonomists and collection-based researchers who signed it in the short time span from 20 September to 6 October 2016

Prevalence, associated factors and outcomes of pressure injuries in adult intensive care unit patients: the DecubICUs study

Funder: European Society of Intensive Care Medicine; doi: http://dx.doi.org/10.13039/501100013347Funder: Flemish Society for Critical Care NursesAbstract: Purpose: Intensive care unit (ICU) patients are particularly susceptible to developing pressure injuries. Epidemiologic data is however unavailable. We aimed to provide an international picture of the extent of pressure injuries and factors associated with ICU-acquired pressure injuries in adult ICU patients. Methods: International 1-day point-prevalence study; follow-up for outcome assessment until hospital discharge (maximum 12 weeks). Factors associated with ICU-acquired pressure injury and hospital mortality were assessed by generalised linear mixed-effects regression analysis. Results: Data from 13,254 patients in 1117 ICUs (90 countries) revealed 6747 pressure injuries; 3997 (59.2%) were ICU-acquired. Overall prevalence was 26.6% (95% confidence interval [CI] 25.9–27.3). ICU-acquired prevalence was 16.2% (95% CI 15.6–16.8). Sacrum (37%) and heels (19.5%) were most affected. Factors independently associated with ICU-acquired pressure injuries were older age, male sex, being underweight, emergency surgery, higher Simplified Acute Physiology Score II, Braden score 3 days, comorbidities (chronic obstructive pulmonary disease, immunodeficiency), organ support (renal replacement, mechanical ventilation on ICU admission), and being in a low or lower-middle income-economy. Gradually increasing associations with mortality were identified for increasing severity of pressure injury: stage I (odds ratio [OR] 1.5; 95% CI 1.2–1.8), stage II (OR 1.6; 95% CI 1.4–1.9), and stage III or worse (OR 2.8; 95% CI 2.3–3.3). Conclusion: Pressure injuries are common in adult ICU patients. ICU-acquired pressure injuries are associated with mainly intrinsic factors and mortality. Optimal care standards, increased awareness, appropriate resource allocation, and further research into optimal prevention are pivotal to tackle this important patient safety threat

Correction to: Prevalence, associated factors and outcomes of pressure injuries in adult intensive care unit patients: the DecubICUs study

The original version of this article unfortunately contained a mistake

Prevalence, associated factors and outcomes of pressure injuries in adult intensive care unit patients: the DecubICUs study

Funder: European Society of Intensive Care Medicine; doi: http://dx.doi.org/10.13039/501100013347Funder: Flemish Society for Critical Care NursesAbstract: Purpose: Intensive care unit (ICU) patients are particularly susceptible to developing pressure injuries. Epidemiologic data is however unavailable. We aimed to provide an international picture of the extent of pressure injuries and factors associated with ICU-acquired pressure injuries in adult ICU patients. Methods: International 1-day point-prevalence study; follow-up for outcome assessment until hospital discharge (maximum 12 weeks). Factors associated with ICU-acquired pressure injury and hospital mortality were assessed by generalised linear mixed-effects regression analysis. Results: Data from 13,254 patients in 1117 ICUs (90 countries) revealed 6747 pressure injuries; 3997 (59.2%) were ICU-acquired. Overall prevalence was 26.6% (95% confidence interval [CI] 25.9–27.3). ICU-acquired prevalence was 16.2% (95% CI 15.6–16.8). Sacrum (37%) and heels (19.5%) were most affected. Factors independently associated with ICU-acquired pressure injuries were older age, male sex, being underweight, emergency surgery, higher Simplified Acute Physiology Score II, Braden score 3 days, comorbidities (chronic obstructive pulmonary disease, immunodeficiency), organ support (renal replacement, mechanical ventilation on ICU admission), and being in a low or lower-middle income-economy. Gradually increasing associations with mortality were identified for increasing severity of pressure injury: stage I (odds ratio [OR] 1.5; 95% CI 1.2–1.8), stage II (OR 1.6; 95% CI 1.4–1.9), and stage III or worse (OR 2.8; 95% CI 2.3–3.3). Conclusion: Pressure injuries are common in adult ICU patients. ICU-acquired pressure injuries are associated with mainly intrinsic factors and mortality. Optimal care standards, increased awareness, appropriate resource allocation, and further research into optimal prevention are pivotal to tackle this important patient safety threat

MRI and ultrasonography in Morton's neuroma: Diagnostic accuracy and correlation

Background: The diagnosis of Morton′s neuroma is based primarily on clinical findings. Ultrasonography (US) and magnetic resonance image (MRI) studies are considered complementary diagnostic techniques. The aim of this study was to establish the correlation and sensitivity of both techniques used to diagnose Morton′s neuroma. Materials and Methods: Thirty seven patients (43 intermetatarsal spaces) with Morton′s neuroma operated were retrospectively reviewed. In all cases MRI or ultrasound was performed to complement clinical diagnosis of Morton′s neuroma. In all cases, a histopathological examination confirmed the diagnosis. Estimates of sensitivity were made and correlation (kappa statistics) was assessed for both techniques. Results: Twenty seven women and 10 men participated with a mean age of 60 years. Double lesions presented in six patients. The second intermetatarsal space was affected in 10 patients and the third in 33 patients. An MRI was performed in 41 cases and a US in 23 cases. In 21 patients, both an MRI and a US were performed. With regard to the 41 MRIs performed, 34 were positive for Morton′s neuroma and 7 were negative. MRI sensitivity was 82.9% [95% confidence interval (CI): 0.679-0.929]. Thirteen out of 23 US performed were positive and 10 US were negative. US sensitivity was 56.5% (95% CI: 0.345-0.768). Relative to the 21 patients on whom both techniques were carried out, the agreement between both techniques was poor (kappa statistics 0.31). Conclusion: Although ancillary studies may be required to confirm the clinical diagnosis in some cases, they are probably not necessary for the diagnosis of Morton′s neuroma. MRI had a higher sensitivity than US and should be considered the technique of choice in those cases. However, a negative result does not exclude the diagnosis (false negative 17%)

Molecular complexes between π-excédent heterocycles (indoles and carbazole) and π-deficient polynitrobenzenes

Five charge-transfer complexes 1-5 derived from indoles (including a carbazole) and halogenopolynitrobenzenes (ClDNB, FDNB, ClTNB) as well as their individual components have been studied in the solid state by 13CCPMAS NMR. The stacking effects on the 13C chemical shifts have been rationalized by means of M05-2X functional and GIAO/B3LYP/6-311++G(d,p) calculations. The results, although only semiquantitative, are very promising for studying such structures. © 2009 John Wiley & Sons, Ltd.Peer Reviewe

Solid-state and solution structural studies of 4-{[C(E)]-1H-azol-1-ylimino) methyl}pyridin-3-ols

The new N-salicylideneheteroarenamines 1-4 were prepared by reacting the biologically relevant 3-hydroxy-4-pyridinecarboxaldehyde (5) with 1H-imidazol-1-amine (6), 1H-pyrazol-1-amine (7), 1H-1,2,4-triazol-1-amine (8). and 1H-1,3.4-triazol-1-amine (9). Solution 1H-. 13C-, and 15N-NMR were used to establish that the hydroxyimino form A is the predominant tautomer. A combination of 13C- and 15N-CPMAS- NMR with X-ray crystallographic studies confirms that the same form is present in the solid state. The stabilities and H-bond geometries of the different forms, tautomers and rotamers, are discussed by using B3LYP/6-31G** calculations. © 2006 Verlag Helvetica Chimica Acta AG.Peer Reviewe

The structure of a non-symmetric disordered tetramer: A crystallographic and solid state multinuclear NMR study of the properties of 3(5)-ethyl-5(3)- phenyl-1 H -pyrazole

The X-ray structure and the solid-state NMR measurements, mainly 15 N CPMAS of the labelled compound, allow to determine the static and dynamic properties of 3(5)-ethyl-5(3)-phenyl-1 H -pyrazole. The compound is a tetramer formed by three 5-ethyl-3-phenyl-1 H -pyrazole and one 3-ethyl-5-phenyl-1 H -pyrazole tautomers in dynamic equilibrium with the complementary situation. © 2006 Taylor & Francis.Peer Reviewe