Search results for "Hdi"

Magneto-Structural Properties and Theoretical Studies of a Family of Simple Heterodinuclear Phenoxide/Alkoxide Bridged MnIIILnIII Complexes : On the …

2018

A family of MnIIILnIII strictly dinuclear complexes of general formula [MnIII(μ-L)(μ-OMe)(NO3)LnIII(NO3)2(MeOH)] (LnIII = Gd, Dy, Er, Ho) has been assembled in a one pot synthesis from a polydentate, multipocket aminobis(phenol)ligand [6,6'-{(2-(1-morpholyl)ethylazanediyl)bis(methylene)}bis(2-methoxy-4-methylphenol)], Mn(NO3)2·4H2O, Ln(NO3)3· nH2O, and NEt3 in MeOH. These compounds represent the first examples of fully structurally and magnetically characterized dinuclear MnIIILnIII complexes. Single X-ray diffraction studies reveal that all complexes are isostructural, consisting of neutral dinuclear molecules where the MnIII and LnIII metal ions, which exhibit distorted octahedral MnN2O4 …

Computational thermochemistry: extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemica…

2022

High-level computational data for standard gas phase enthalpies of formation, entropies, and heat capacities are reported for 116 compounds of boron. A comparison of the results with extant experimental and computational benchmark values reveals important trends and clear outliers. Recommendations are made to revise some of the key quantities, such as the enthalpies of formation of orthoboric acid, trimethylthioborate, and triphenylborane, the last of which is found to be considerably in error. The uncertainties associated with the experimental values are found to exceed those of high-level calculations by a clear margin, prompting the redetermination of Benson group additivity contribution…

Chalcogenide-capped triiron clusters [Fe3(CO)9(μ3-E)2], [Fe3(CO)7(μ3-CO)(μ3-E)(μ-dppm)] and [Fe3(CO)7(μ3-E)2(μ-dppm)] (E = S, Se) as proton-reduction…

2019

Chalcogenide-capped triiron clusters [Fe3(CO)7(μ3-CO)(μ3-E)(μ-dppm)] and [Fe3(CO)7(μ3-E)2(μ-dppm)] (E = S, Se) have been examined as proton-reduction catalysts. Protonation studies show that [Fe3(CO)9(μ3-E)2] are unaffected by strong acids. Mono-capped [Fe3(CO)7(μ3-CO)(μ3-E)(μ-dppm)] react with HBF4.Et2O but changes in IR spectra are attributed to BF3 binding to the face-capping carbonyl, while bicapped [Fe3(CO)7(μ3-E)2(μ-dppm)] are protonated but in a process that is not catalytically important. DFT calculations are presented to support these protonation studies. Cyclic voltammetry shows that [Fe3(CO)9(μ3-Se)2] exhibits two reduction waves, and upon addition of strong acids, proton-reducti…

Biased GraphWalks for RDF Graph Embeddings

2017

Knowledge Graphs have been recognized as a valuable source for background information in many data mining, information retrieval, natural language processing, and knowledge extraction tasks. However, obtaining a suitable feature vector representation from RDF graphs is a challenging task. In this paper, we extend the RDF2Vec approach, which leverages language modeling techniques for unsupervised feature extraction from sequences of entities. We generate sequences by exploiting local information from graph substructures, harvested by graph walks, and learn latent numerical representations of entities in RDF graphs. We extend the way we compute feature vector representations by comparing twel…

Presidentti 2000 : mistä vaalit on tehty?

2000

Polymorphism in a π stacked Blatter radical: structures and magnetic properties of 3-(phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[ e ][1,2,4]triazin-4-yl

2020

International audience; 3-(Phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl (2) demonstrates the first example of polymorphism in the family of Blatter radicals. Two polymorphs, 2α and 2β, have been identified and characterized by single crystal X-ray diffractometry and magnetic susceptibility measurements to investigate their magnetism–structure correlations. Both polymorphs form one-dimensional (1D) π stacks of evenly spaced radicals with distinctly different π–π overlap modes. Within the 1D π stacks, radicals are located at evenly interplanar distances, 3.461 Å for 2α and 3.430 Å for 2β. Magnetic susceptibility studies indicate that both polymorphs exhibit antiferromagnetic …

Rare Crystal Structure of Open Spirolactam Ring along with the Closed-Ring Form of a Rhodamine Derivative : Sensing of Cu2+ Ions from Spinach

2019

Crystal structures of a rhodamine derivative in its closed and open spirolactam ring forms were developed, which allows selective and sensitive detection of Cu2+ ions at a micromolar range in neutral medium. The chemosensing properties of the probe through a pentacoordinate Cu2+ ions were proven by spectroscopic and theoretical analysis. The spirolactam ring opening as the Cu2+selective sensor was applied to spinach (Spinacia oleracea) to estimate the accumulation of copper as copper(II) in the plant. peerReviewed

Risk perception and gratitude mediate the negative relationship between COVID-19 management satisfaction and public anxiety

2023

AbstractIn this study, we explored whether satisfaction with government management, perception of risk, and gratitude influenced public anxiety during the COVID-19 pandemic in China. Using a cross-sectional, anonymous and confidential online survey, a nationwide sample of Chinese adults (N = 876) was targeted between March 25–March 30, 2020, a period in which newly confirmed cases significantly declined in China. The anxiety level was decreased as compared to that assessed during the peak period. Multiple parallel mediation modeling demonstrated that risk perception and gratitude partially mediated the relationship between satisfaction with government management and public anxiety. Increasi…

Asymmetric [N–I–N]+halonium complexes in solution?

2020

Assessment of the solution equilibria of [bis(pyridine)iodine(I)]+ complexes by ESI-MS and NMR reveals the preference of iodine(I) to form complexes with a more basic pyridine. Mixtures of symmetric [bis(pyridine)iodine(I)]+ complexes undergo statistical ligand exchange, with a predominant entropic driving force favoring asymmetric systems. The influence of ligand basicity, concentration, temperature, and ligand composition is evaluated. Our findings are expected to facilitate the investigations, and the supramolecular and synthetic applications of halonium ions’ halogen bonds. peerReviewed

Iron-based metal-organic framework: Synthesis, structure and current technologies for water reclamation with deep insight into framework integrity.

2021

Water is a supreme requirement for the existence of life, the contamination from the point and non-point sources are creating a great threat to the water ecosystem. Advance tools and techniques are required to restore the water quality and metal-organic framework (MOFs) with a tunable porous structure, striking physical and chemical properties are an excellent candidate for it. Fe-based MOFs, which developed rapidly in recent years, are foreseen as most promising to overcome the disadvantages of traditional water depolluting practices. Fe-MOFs with low toxicity and preferable stability possess excellent performance potential for almost all water remedying techniques in contrast to other MOF…