Comprehensive analysis of the electronic, thermodynamic, and spectroscopic properties of a Cu(II)-based complex with 1,10-phenanthroline and L-glutamine.

This study reports additional information's of geometric, electronic, thermodynamic, and vibrational properties of a Cu(II) complex with 1,10-phenanthroline and L-glutamine ligands. The experimental spectroscopic analyses were corroborated by density functional theory (DFT). Furthermore, these properties were evaluated using an implicit solvation method with water and methanol solvents, including vacuum condition.

Exploring Thermal Stability, Vibrational Properties, and Biological Assessments of Dichloro(l-histidine)copper(II): A Combined Theoretical and Experimental Study.

Dichloro(l-histidine)copper(II) crystal ([Cu(l-His)Cl] complex) was obtained by the slow evaporation method and characterized concerning its thermal stability, phase transformations, and electronic and vibrational properties. X-ray diffraction (XRPD) confirmed that this complex crystallizes with an orthorhombic structure (222 space group). Thermal analyses (TG and DTA) demonstrate stability from ambient temperature up to 460 K, followed by a phase transition from the orthorhombic structure to the amorphous form around 465 K, as confirmed by temperature-dependent XRPD studies.

Tutton salt (NH)Zn(SO)(HO): thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations.

Context: Ammonium Tutton salts have been widely studied in recent years due to their thermostructural properties, which make them promising compounds for application in thermochemical energy storage devices. In this work, a detailed experimental study of the Tutton salt with the formula (NH)Zn(SO)(HO) is carried out. Its structural, vibrational, and thermal properties are analyzed and discussed.

Assessing the Novel Mixed Tutton Salts KMnNi(SO)(HO) and KMnCu(SO)(HO) for Thermochemical Heat Storage Applications: An Experimental-Theoretical Study.

In this paper, novel mixed Tutton salts with the chemical formulas KMnNi(SO)(HO) and KMnCu(SO)(HO) were synthesized and studied as compounds for thermochemical heat storage potential. The crystallographic structures of single crystals were determined by X-ray diffraction. Additionally, a comprehensive computational study, based on density functional theory (DFT) calculations and Hirshfeld surface analysis, was performed to calculate structural, electronic, and thermodynamic properties of the coordination complexes [M(HO)] (M = Mn, Ni, and Cu), as well as to investigate intermolecular interactions and voids in the framework.

Crystal growth, crystal structure determination, and computational studies of a new mixed (NH)MnZn(SO)(HO) Tutton salt.

Tutton salts have been extensively explored in recent decades due to their attractive physical and chemical properties, which make them potential candidates for thermochemical heat storage systems and optical technologies. In this paper, a series of new mixed Tutton salts with the chemical formula (NH)MnZn(SO)(HO) is reported. Crystals are successfully grown by the solvent slow evaporation method and characterized by powder X-ray diffraction (PXRD) with Rietveld refinement.

Synthesis, characterization, and thermal and computational investigations of the L-histidine bis(fluoride) crystal.

Nonlinear optical materials have been investigated recently due to their potential technological applications in information storage and communications. In this context, semi-organic crystals can effectively combine the desired nonlinear optical properties of amino acids with the promising mechanical and thermal properties of inorganic materials. In this work, we have synthesized and characterized a semi-organic crystal of the amino acid L-histidine and hydrofluoric acid and investigated the chemical interactions between the organic and inorganic moieties.

Thermography for the detection of Secondary Raynaud's Phenomenon by means of the Distal-Dorsal Distance.

Raynaud's phenomenon (RP) is a disease characterized by a transient ischemic process, in an exaggerated vascular response to cold or emotional stress. Thermography is a resource applied to support diagnosis of changes in the circulatory system. The aim of the study was to use the DistalDorsal Thermography Difference (DDD) in thermographic images to assess thermal behavior in individuals with secondary RP.

The quantum spin-1/2 J1-J2 antiferromagnet on a stacked square lattice: a study of effective-field theory in a finite cluster.

The ground state phase diagram of the quantum spin-1/2 Heisenberg antiferromagnet in the presence of nearest-neighbor (J(1)) and next-nearest-neighbor (J(2)) interactions (J(1)-J(2) model) on a stacked square lattice, where we introduce an interlayer coupling through nearest-neighbor bonds of strength J(), is studied within the framework of the differential operator technique. The Hamiltonian is solved by effective-field theory in a cluster with N=4 spins (EFT-4). We obtain the sublattice magnetization m(A) for the ordered phases: antiferromagnetic (AF) and collinear (CAF-collinear antiferromagnetic).

Three-dimensional Ising model with nearest- and next-nearest-neighbor interactions.

The phase diagram of the Ising model in the presence of nearest- and next-nearest-neighbor interactions on a simple cubic lattice is studied within the framework of the differential operator technique. The Hamiltonian is solved by employing an effective-field theory with finite clusters consisting of a pair of spins. A functional form is also proposed for the free energy, similar to the Landau expansion, in order to obtain the phase diagram of the model.

In vitro and in vivo Leishmanicidal activity of 2-hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone (lapachol).

This study aims to evaluate the in vitro and in vivo leishmanicidal activity of lapachol, a naphthoquinone found in the seeds and heartwood of certain tropical plants, and to compare its efficacy with a reference drug, sodium stibogluconate (Pentostam(R)). These compounds (0.0125-4.

[Evaluation of direct agglutination tests in the detection of Leishmania (Viannia) braziliensis in possible reservoirs of cutaneous American leishmaniasis in the state of Ceará].

In order to evaluate the aplicability of the Direct Agglutination Test (DAT) as a method of detection of the natural canine infection for Leishmania (Viannia) braziliensis, it was realized a study involving the serum of naive dogs from Serra de Baturite, Ceara State, an endemic area of cutaneous leishmaniasis, and others from Curitiba, Parana State, a non endemic area. The results indicate the possibility of using this sorologic test to the epidemiologic research of the infection in the reservoir host; in this case, the dog.