Halogen Bonding in New Dichloride-Cobalt(II) Complex with Iodo Substituted Chalcone Ligands

The synthesis and properties of new chalcone ligand 4I-L ((2E)-1-[4-(1H-imidazol-1-yl)phenyl]-3-(4-iodophenyl)prop-2-en-1-one) and tetracoordinate Co(II) complex [Co(4I-L)(2)Cl-2], (1a), are reported in this article. Upon recrystallization of 1a, the single crystals of [Co(4I-L)(4)Cl-2]center dot 2DMF center dot 3Et(2)O (1b) were obtained and crystal structure was determined using X-ray diffraction. The non-covalent interactions in 1b were thoroughly analyzed and special attention was dedicated to interactions formed by the peripheral iodine substituents. The density functional theory (DFT), atoms in molecule (AIM) and noncovalent interaction (NCI) methods and electronic localization function (ELF) calculations were used to investigate halogen bond formed between the iodine functional groups and co-crystallized molecules of diethyl ether

Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate – DFT approach

AbstractThe molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO–LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N–H⋯O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction

Four Cases, the Same Story? The Roles of the Prime Ministers in the V4 Countries During the Covid-19 Crisis

The goal of this paper is to deliver a comparative analysis of the behaviors and statements of the PMs in Hungary, Poland, Slovakia, and the Czech Republic, using the concept of adaptive leaderships as a base for analysis. We employed the usage of four fundamental skills proposed by Glover, Friedman and Jones (2002) and of five fundamental recommendations proposed by Macpherson and ‘t Hart (2020) to assess the behaviors and relevant statements of the PMs of the four analyzed countries during the time of the pandemic. The fact that all four analyzed PMs did not employ many adaptive leadership skills and recommendations may serve as one of the possible explanations for the very problematic results in fighting COVID-19 during the second phase of the pandemic, when especially the Czech Republic and Slovakia belonged to the most affected countries. The costs of such limited competence are borne by citizens and businesses

Možnosti zvyšování efektivnosti veřejného sektoru v podmínkách krize veřejných financí II

Title in English: Improving Public Sector Efficiency in Times of Public Finance Crisis This publication is the summary of results of free selected PhD theses prepared by students from ESF MU, dealing with two very actual topics: – the analysis of impact from introducing heath care fees in the Czech Republic (Krutilova), – efficiency of taxation – administrative and compliance costs (Pompura, Cizmarik)

Co(II)-Based single-ion magnets with 1,1 '-ferrocenediyl-bis(diphenylphosphine) metalloligands

Herein, we report on investigations of magnetic and spectroscopic properties of three heterobimetallic Fe(ii)-Co(ii) coordination compounds based on the tetracoordinate {CoP2X2} core encapsulated by dppf metalloligand, where X = Cl (1), Br (2), I (3), dppf = 1,1 '-ferrocenediyl -bis(diphenylphosphine). The analysis of static magnetic data has revealed the presence of axial magnetic anisotropy in compounds (1) and (2) and this was further confirmed by high-frequency electron spin resonance (HF-ESR) spectroscopy. Dynamic magnetic data confirmed that (1) and (2) behave as field-induced Single-Ion Magnets (SIMs). Together with bulk studies, we have also tested the possibility of depositing (2) as thick films on Au(111), glass, and polymeric acetate by drop-casting as well as thermal sublimation, a key aspect for the development of future devices embedding these magnetic objects

Deposition of Tetracoordinate Co(II) Complex with Chalcone Ligands on Graphene

Studying the properties of complex molecules on surfaces is still mostly an unexplored research area because the deposition of the metal complexes has many pitfalls. Herein, we probed the possibility to produce surface hybrids by depositing a Co(II)-based complex with chalcone ligands on chemical vapor deposition (CVD)-grown graphene by a wet-chemistry approach and by thermal sublimation under high vacuum(.) Samples were characterized by high-frequency electron spin resonance (HF-ESR), XPS, Raman spectroscopy, atomic force microscopy (AFM), and optical microscopy, supported with density functional theory (DFT) and complete active space self-consistent field (CASSCF)/N-electron valence second-order perturbation theory (NEVPT2) calculations. This compound's rationale is its structure, with several aromatic rings for weak binding and possible favorable pi-pi stacking onto graphene. In contrast to expectations, we observed the formation of nanodroplets on graphene for a drop-cast sample and microcrystallites localized at grain boundaries and defects after thermal sublimation

The European Registry for Patients with Mechanical Circulatory Support of the European Association for Cardio-Thoracic Surgery:third report

OBJECTIVES: In the third report of the European Registry for Patients with Mechanical Circulatory Support of the European Association for Cardio-Thoracic Surgery, outcomes of patients receiving mechanical circulatory support are reviewed in relation to implant era. METHODS: Procedures in adult patients (January 2011-June 2020) were included. Patients from centres with 3 months). Risk factors for death were explored using univariable Cox regression with a stepwise time-varying hazard ratio (3 months). RESULTS: In total, 4834 procedures in 4486 individual patients (72 hospitals) were included, with a median follow-up of 1.1 (interquartile range: 0.3-2.6) years. The annual number of implants (range: 346-600) did not significantly change (P = 0.41). Both Interagency Registry for Mechanically Assisted Circulatory Support class (classes 4-7: 23, 25 and 33%; P 3 months: 0.45). Bilirubin and creatinine levels were significant risk factors in the early phase but not in the late phase after the implant. CONCLUSIONS: In its 10 years of existence, EUROMACS has become a point of reference enabling benchmarking and outcome monitoring. Patient characteristics and outcomes changed between implant eras. In addition, both occurrence of outcomes and risk factor weights are time dependent

Collaborative Governance Challenges of the COVID-19 Pandemics: Czech Republic and Slovakia

The goal of this article is to evaluate what the Czech and Slovak governments have done to protect their countries and try to assess why they have achieved different results for the first and second waves of the Covid- 19 pandemic. The basis for such evaluation is the concept of collaborative governance, while qualitative research methods are used to achieve this goal. Based on comprehensive case studies and following analysis, the article suggests that in countries with limited quality of collaborative governance and no experience in similar pandemics, short-term “ultramobilisation” and positive results are indeed possible, but failures are non-avoidable in the long run. During the second wave of the pandemic, the weaknesses in governance resulted in massive governance failures. As a result, the governments’ responses delivered very limited results in terms of prevalence of Covid-19