A5025770144- Crystallization and Solubility Studies
- Crystallography and molecular interactions
- Crystal Structures and Properties
- Solid-state spectroscopy and crystallography
- Chalcogenide Semiconductor Thin Films
- Phase-change materials and chalcogenides
- High-pressure geophysics and materials
- Inorganic Chemistry and Materials
- Perovskite Materials and Applications
- Organic and Molecular Conductors Research
- Radioactive element chemistry and processing
- X-ray Diffraction in Crystallography
- Polyoxometalates: Synthesis and Applications
- Rare-earth and actinide compounds
- Topological Materials and Phenomena
- Advanced Physical and Chemical Molecular Interactions
- Molecular Junctions and Nanostructures
- Metal-Organic Frameworks: Synthesis and Applications
- Electrochemical Analysis and Applications
- Advanced Chemical Physics Studies
- Inorganic and Organometallic Chemistry
- Advanced Battery Materials and Technologies
- Optical and Acousto-Optic Technologies
- Clay minerals and soil interactions
- Extraction and Separation Processes
Universitat de València
2023-2025
Universitat Politècnica de València
2022-2025
Helwan University
2016-2025
Muğla University
2025
Ağrı İbrahim Çeçen University
2021
University of Delaware
2020
Universidad de Oviedo
2016-2019
Universitat Jaume I
2018
Université de Montpellier
2016
École Nationale Supérieure de Chimie de Montpellier
2016
Here, we propose a multicenter bond theory that addresses the origin and mechanisms behind formation of electron-rich bonds (ERMBs) electron-deficient (EDMBs), with special emphasis on...
In this work, we report evidence of pressure-induced changes in the crystal structure Sr(IO3)2HIO3 connected to coordination iodine atom and configuration HIO3 IO3 units. The favor hypercoordination happen two steps on sample compression. Firstly, at 2.5 GPa, [HIO3]·[IO3] complexes are formed, secondly, 4.5 these form dimers [HIO3]·[IO3]·[IO3]·[HIO3]. is obtained from a combined experimental theoretical study performed up 20 GPa. Synchrotron powder X-ray diffraction, Raman spectroscopy,...
Phase change materials (PCMs), which bear a strong relationship with pnictogens (group V or 15) and chalcogens VI 16), are mostly related to A IV B AV2BVI3 families.
In the last few years, a controversy has been raised regarding nature of chemical bonding present in phase change materials (PCMs), many which are minerals such as galena (PbS), clausthalite (PbSe), and altaite (PbTe). Two opposite models have claimed to be able explain extraordinary properties PCMs decade: hypervalent (electron-rich multicenter) model metavalent (electron-deficient) model. this context, third model, electron-deficient multicenter recently added. work, we comment on pros...
Due to the exceptional property portfolio and technological applications of phase change materials, mostly chalcogens related IV-VI V2-VI3 families, which are in turn pnictogens (group V or 15) VI 16), nature unconventional chemical bonding these materials has been debated for almost 70 years. This bond, quoted literature as resonant, hypervalent, electron-rich multicenter, three-center-four-electron (3c-4e), metavalent, is believed be responsible properties materials. In last decade, two...
Abstract In this study, the removal efficiency of OTC antibiotics from pharmaceutical wastewater streams was evaluated by electrooxidation (EO) and electrocatalytic oxidation (ECO) methods under different parameters. catalytic studies, activated carbon supported TiO 2 /AC catalyst successfully synthesized for sol–gel method. These catalysts were characterized various analytical such as XRD, TEM, SEM, DSC BET. The intermediate products formed in electrochemical degradation antibiotic...
Polyhalides are molecular systems that defy conventional views of chemical bonding, being infinite linear halide chains the most challenging systems. By studying CsI3 under compression, we show how I3‒ polyanions, with electron-rich multicenter bonds, polymerize giving rise to iodine chains, I∞, and demonstrate these and, by extension, feature electron-deficient bonds. This result is in sharp contrast previous assumptions considered this type bond be impossible valence elements as halogens....
Combining X-ray diffraction with density-functional theory and electron topology calculations, we found that pressure substantially modifies the bonding in K2Zn(IO3)4·2H2O. We discovered under compression, there is a progressive change from primary covalent I-O bonds secondary halogen I···O interactions toward O-I-O electron-deficient multicenter bonds. Because of this, iodine hypercoordination converts IO3 trigonal pyramids IO6 units. The formation these units breaks typical isolation...
ABX3 and BX3 perovskites their distorted variants are solid-state systems with exceptional properties, which enable them for a plethora of potential technological applications. This notwithstanding, the nature chemical B‒X bonding, forms framework where A atoms can be inserted, is still under debate. Through joint experimental theoretical study AIO3 (A= K, Rb, Cs, Tl, NH4) compounds in particular cesium iodate (CsIO3) compression, we show how IO3‒ polyanions, present these at room pressure,...
The characterization of bonding interactions in molecules and materials is one the major applications quantum mechanical calculations. Numerous schemes have been devised to identify visualize chemical bonds, including electron localization function, theory atoms molecules, natural bond orbital analysis, whereas energetics formation are generally analyzed qualitative terms through various forms energy partitioning schemes. In this Article, we illustrate how pressure (CP) approach recently...
The crystal structure of many inorganic compounds can be understood as a metallic matrix playing the role host lattice in which nonmetallic atomic constituents are located, Anions Metallic Matrices (AMM) model stated. power and utility this lie its capacity to anticipate actual positions guest atoms crystals using only information known from metal structure. As pertinent test-bed for AMM model, we choose set common phases along with other nonconventional or more complex structures...
AbstractThe sorption behavior of uranium and thorium from their aqueous solutions by local Egyptian Bahariya oases glauconite has been investigated batch technique. The parameters that affect the on such as pH, contact time, initial concentration, mass temperature have studied. Sorption experiments were expressed Langmuir Freundlich isotherms results demonstrated correlated well with isotherm. Kinetics studies showed followed pseudo first order kinetic model an activation energy (Ea) 8.8...
The valence shell electron pair repulsion (VSEPR) model is a demanding testbed for modern chemical bonding formalisms. challenge consists in providing reliable quantum mechanical interpretations of how concepts such as bonds, lone pairs, electronegativity, or hypervalence influence (or modulate) molecular geometries. Several schemes have been developed thus far to visualize and characterize these effects; however, the best our knowledge, no scheme has yet incorporated analysis premises...
In the last years, a controversy has been raised regarding nature of chemical bond in phase change materials. Two bonding models have claimed to be able explain their extraordinary properties: metavalent model and hypervalent (electron-rich multicenter) model. this work, we comment that both approaches can reconciled if think differently by considering pros cons agree with third way; i.e. materials are governed electron-deficient multicenter bonds.
Despite a bicentennial history, the interest in polyiodides and related systems still flourishes. The chemical puzzle provided by intricate nature of bonding these polyanions remains challenging days. advent halogen bond spreading supramolecular interactions halogen-based promoted further recent interest. Research area materials, where local details eventually result desired macroscopic properties, boost. Herein, we illustrate consequences contemplating different scheme for polyiodides, one...
Very recently, we have analyzed the nature of chemical interactions in a wide variety molecules and materials using pressure (CP) approach. We shown how this newly developed formalism can be used to identify visualize different types bonds based on attractive repulsive forces between constitutive atoms materials. In article, illustrate capability CP approach clearly track bond formation rupture processes crystalline solids. Using indium phosphide crystal as model system, evolution its...
Understanding the chemical bond nature has attracted considerable attention as it is crucial to analyze and comprehend different physical properties of materials. This work considered a complementary part our previous in studying types bonding interactions wide variety molecules materials using DFT Chemical Pressure (CP) approach. Recently, new type bond, metavalent (MVB), been defined. We show how CP formalism can be used study establishment MVB two chalcogenides, GeSe PbSe, similar fashion...
First-principles simulations of Cs<sub>2</sub>UO<sub>2</sub>Cl<sub>4</sub>under hydrostatic pressure reveal an unexpected variation the U–O bond length and stretching vibrational frequencies.
An unconventional bond has been recently proposed to be present in the crystalline phases of phase change materials (PCMs), that quoted as electron-rich multicenter (ERM), hypervalent, 3 center-4 electron, resonant, or metavalent bond. It also suggested this occurs at high pressure IV-VI and V2-VI3 compounds are not PCMs room pressure, characterized by combination a primary covalent ppσ-bond secondary which lone electron pairs (LEPs) involved. Since same bonding scenario most pnictogens...
Abstract A new ternary lithium zinc germanide, Li 13.83 Zn 1.17(2) Ge 4 , was synthesized by a high‐temperature solid state reaction of the respective elements. The crystal structure determined single‐crystal X‐ray diffraction methods. phase crystallizes in body‐centered cubic space group I 3 d ( no . 220) with unit cell parameter 10.695(1) Å. refinements show that parent 15 is stabilized as 15− x ≈1) via random substitution atoms one‐electron‐richer element Zn, virtue which number valence...