Electronic Structure of Iron Porphyrin Adsorbed to the Pt(111) Surface

Systematic density functional theory calculations that treat the strong on-site 3d electron−electron interactions on iron via a Hubbard Ueff = 3.0 eV and the van der Waals (vdW) interactions between the substrate and adsorbate within the vdW-DF framework are employed to study the adsorption of the iron porphyrin (FeP) molecule to the Pt(111) surface. The more accurate vdW-DF-optPBE and vdW-DF-optB88 functionals found the same binding site to be the most stable and yielded binding energies that were within ∼20% of each other, whereas the binding energies computed with the vdW-DF-revPBE functional were substantially weaker. This work highlights the importance of vdW interactions for organometallic molecules chemisorbed to transition metal surfaces. The stability of the binding sites was found to depend upon the number of Fe−Pt and C−Pt bonds that were formed. Whereas in the gas phase the most stable spin state of FeP is the intermediate spin S = 1 state, the high spin S = 2 state is preferred for the FeP−Pt(111) system on the binding sites considered herein. The spin switch results from the elongation of the Fe−N bonds that occur upon adsorption

Anemia at hospital admission and its relation to outcomes in patients with heart failure (from the polish cohort of 2 European Society of Cardiology Heart Failure Registries)

[Abstract] Anemia is a commonly observed co-morbidity in heart failure (HF). The aim of the study was to assess prevalence, risk factors for, and effect of anemia on short- and long-term outcomes in HF. The study included 1,394 Caucasian patients hospitalized for HF, with known hemoglobin concentration on hospital admission, participating in 2 HF registries of the European Society of Cardiology (Pilot and Long-Term). Anemia was defined as hemoglobin concentration of <13 g/dl for men and <12 g/dl for women. Primary end points were (1) all-cause death at 1 year and (2) a composite of all-cause death and rehospitalization for HF at 1 year. Secondary end points included inter alia death during index hospitalization. In addition, we investigated the effect of changes in hemoglobin concentration during hospitalization on prognosis. Anemia occurred in 33% of patients. Predictors of anemia included older age, diabetes, greater New York Heart Association class at hospital admission and kidney disease. During 1-year follow-up, 21% of anemic and 13% of nonanemic patients died (p <0.0001). Combined primary end point occurred in 45% of anemic and in 33% of nonanemic patients (p <0.0001). Anemia was strongly predictive of all the prespecified clinical end points in univariate analyses but not in multivariate analyses. Changes in hemoglobin concentration during hospitalization had no effect on 1-year outcomes. In conclusion, anemia was present in 1/3 of patients with HF. Mild-to-moderate anemia seems more a marker of older age, worse clinical condition, and a higher co-morbidity burden, rather than an independent risk factor in HF

Immunosuppressive therapy of myocarditis and inflammatory cardiomyopathy in the light of new data

This commentary refers to `Immunosuppressive therapy in virus-negative inflammatory cardiomyopathy: 20-year follow-up of the TIMIC trial', by C. Chimenti et al., https:// doi.org/10.1093/eurheartj/ehac348 and the discussion piece `Individualized immunosuppression in virus-negative inflammatory cardiomyopathy', by A. Frustaci et al., https:// doi.org/10.1093/eurheartj/ehac559

Personalized Management of Myocarditis and Inflammatory Cardiomyopathy in Clinical Practice

Myocarditis is an inflammatory heart disease induced by infectious and non-infectious causes frequently triggering immune-mediated pathologic mechanisms leading to myocardial damage and dysfunction. In approximately half of the patients, acute myocarditis resolves spontane-ously while in the remaining cases, it may evolve into serious complications including inflammatory cardiomyopathy, arrhythmias, death, or heart transplantation. Due to the large variability in clinical presentation, unpredictable course of the disease, and lack of established causative treatment, my-ocarditis represents a challenging diagnosis in modern cardiology. Moreover, an increase in the incidence of myocarditis and inflammatory cardiomyopathy has been observed in recent years. However, there is a growing potential of available non-invasive diagnostic methods (biomarkers, serum anti-heart autoantibodies (AHA), microRNAs, speckle tracking echocardiography, cardiac magnetic resonance T1 and T2 tissue mapping, positron emission tomography), which may refine the diagnostic workup and/or noninvasive follow-up. Personalized management should include the use of endomyocardial biopsy and AHA, which may allow the etiopathogenetic subsets of my-ocarditis (infectious, non-infectious, and/or immune-mediated) to be distinguished and implemen-tation of disease-specific therapies. In this review, we summarize current knowledge on myocarditis and inflammatory cardiomyopathy, and outline some practical diagnostic, therapeutic, and follow-up algorithms to facilitate comprehensive individualized management of these patients

Clinically Suspected Myocarditis in the Course of Severe Acute Respiratory Syndrome Novel Coronavirus-2 Infection: Fact or Fiction?

Cardiac complications, including clinically suspected myocarditis, have been described in novel coronavirus disease 2019. Here, we review current data on suspected myocarditis in the course of severe acute respiratory syndrome novel coronavirus-2 (SARS-CoV-2) infection. Hypothetical mechanisms to explain the pathogenesis of troponin release in patients with novel coronavirus disease 2019 include direct virus-induced myocardial injury (ie, viral myocarditis), systemic hyperinflammatory response (ie, cytokine storm), hypoxemia, downregulation of angiotensin-converting enzyme 2, systemic virus-induced endothelialitis, and type 1 and type 2 myocardial infarction. To date, despite the fact that millions of SARS-CoV-2 infections have been diagnosed worldwide, there is no definitive proof that SARS-CoV-2 is a novel cardiotropic virus causing direct cardiomyocyte damage. Diagnosis of viral myocarditis should be based on the molecular assessment of endomyocardial biopsy or autopsy by polymerase chain reaction or in-situ hybridization. Blood, sputum, or nasal and throat swab virology testing are insufficient and do not correlate with the myocardial involvement of a given pathogen. Data from endomyocardial biopsies and autopsies in clinically suspected SARS-CoV-2 myocarditis are scarce. Overall, current clinical epidemiologic data do not support the hypothesis that viral myocarditis is caused by SARS-CoV-2, or that it is common. More endomyocardial biopsy and autopsy data are also needed for a better understanding of pathogenesis of clinically suspected myocarditis in the course of SARS-CoV-2 infection, which may include virus-negative immune-mediated or already established subclinical autoimmune forms, triggered or accelerated by the hyperinflammatory state of severe novel coronavirus disease 2019

Capability of Semiconducting NiO Films in Gamma Radiation Dosimetry

Electrical properties of RF magnetron sputtered p-NiO films were characterized after fabrication and after gamma irradiations using $\text{}^{137}Cs$ and $\text{}^{60}Co$ sources. Electrical parameters are obtained from the Hall measurements, impedance spectroscopy and C-V measurement of n-Si/p-NiO junction diodes. The results show that resistivity of the NiO film is gradually increased following after sequential irradiation processes because of the decrease in holes' concentration. Hole concentration of a NiO film decreases from the original value of $4.36 \times 10^{16} cm^{-3}$ to $2.86 \times 10^{16} cm^{-3}$ after $\text{}^{137}Cs γ$ irradiation with doses of 10 Gy. In the case of γ irradiation from $\text{}^{60}Co$ source, hole concentration of the film decreases from $6.3 \times 10^{16}//cm^3$ to $4.1 \times 10^{16}//cm^3$ and to $2.9 \times 10^{16}//cm^3$ after successive expositions with a dose of 20 Gy

Synthesis, structure, and properties of bis(2-(1-ethyl-1H-imidazol-4-yl) acetate) copper(II)

Ethylation of imidazole-4-acetate methyl ester affords 1-ethyl-1H-Imidazol- 4-ylacetic acid methyl ester (1) and 1-ethyl-1H-Imidazol-5-ylacetic acid methyl ester (2) in a 3:1 ratio. Both 1 and 2 can be converted to their potassium carboxylate salts, 3 and 4, respectively. Reaction of 3 with CuCl2 in methanol yields [Cu(eia)2]·4MeOH (5·4MeOH) (eia = 1-ethyl-1H-imidazol-4-yl)acetate). EPR measurement of 5 in methanol glass exhibits near axial symmetry with g⊥ (gx = 2.060, gy = 2.087) and g∥=gz= 2.293 with A∥Cu = A zCu = 152 G, A⊥Cu∼ 10 G, and A yN = 14 G. Accordingly, the structure of 5·4MeOH reveals Cu(II) in tetragonally distorted octahedral geometry with O, N coordination from eia and elongated bonding (2.506 Å) to methanol oxygens in the axial positions. An infinite 1-dimensional hydrogen bonding network involving methanol molecules is present. DFT studies have been carried out to assist in assignment of electronic transitions. Electrochemical studies on 5 in methanol and DMF reveal quasi-reversible redox behavior for the Cu II/I couple while for MeCN a CuI/0 stripping process is seen. © 2013 Elsevier B.V. All rights reserved