scholarly journals Synthesis and Physical Properties of Iridium-Based Sulfide Ca1−xIr4S6(S2) [x = 0.23–0.33]

2022 ◽  
Vol 3 (1) ◽  
pp. 41-52
Author(s):  
Michael Vogl ◽  
Martin Valldor ◽  
Roman Boy Piening ◽  
Dmitri V. Efremov ◽  
Bernd Büchner ◽  
...  
Keyword(s):  
Density Functional ◽  
Magnetic Measurements ◽  
X Ray Diffraction ◽  
Metallic Behavior ◽  
Functional Theory ◽  
X Ray ◽  
Lattice Constants ◽  
The Density Functional Theory ◽  
Xrd Techniques

We present the synthesis and characterization of the iridium-based sulfide Ca1−xIr4S6(S2). Quality and phase analysis were conducted by means of energy-dispersive X-ray spectroscopy (EDXS) and powder X-ray diffraction (XRD) techniques. Structure analysis reveals a monoclinic symmetry with the space group C 1 2/m 1 (No. 12), with the lattice constants a = 15.030 (3) Å, b = 3.5747 (5) Å and c = 10.4572 (18) Å. Both X-ray diffraction and EDXS suggest an off-stoichiometry of calcium, leading to the empirical composition Ca1−xIr4.0S6(S2) [x = 0.23–0.33]. Transport measurements show metallic behavior of the compound in the whole range of measured temperatures. Magnetic measurements down to 1.8 K show no long range order, and Curie–Weiss analysis yields θCW = −31.4 K, suggesting that the compound undergoes a magnetic state with short range magnetic correlations. We supplement our study with calculations of the band structure in the framework of the density functional theory.

scholarly journals Metal-Rich Metallaboranes: Synthesis, Structures and Bonding of Bi- and Trimetallic Open-Faced Cobaltaboranes

Inorganics ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 28
Author(s):  
Kriti Pathak ◽  
Chandan Nandi ◽  
Jean-François Halet ◽  
Sundargopal Ghosh
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Room Temperature ◽  
Electron Pair ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cluster 2 ◽  
Cobalt Center

Synthesis, isolation, and structural characterization of unique metal rich diamagnetic cobaltaborane clusters are reported. They were obtained from reactions of monoborane as well as modified borohydride reagents with cobalt sources. For example, the reaction of [Cp*CoCl]2 with [LiBH4·THF] and subsequent photolysis with excess [BH3·THF] (THF = tetrahydrofuran) at room temperature afforded the 11-vertex tricobaltaborane nido-[(Cp*Co)3B8H10] (1, Cp* = η5-C5Me5). The reaction of Li[BH2S3] with the dicobaltaoctaborane(12) [(Cp*Co)2B6H10] yielded the 10-vertex nido-2,4-[(Cp*Co)2B8H12] cluster (2), extending the library of dicobaltadecaborane(14) analogues. Although cluster 1 adopts a classical 11-vertex-nido-geometry with one cobalt center and four boron atoms forming the open pentagonal face, it disobeys the Polyhedral Skeletal Electron Pair Theory (PSEPT). Compound 2 adopts a perfectly symmetrical 10-vertex-nido framework with a plane of symmetry bisecting the basal boron plane resulting in two {CoB3} units bridged at the base by two boron atoms and possesses the expected electron count. Both compounds were characterized in solution by multinuclear NMR and IR spectroscopies and by mass spectrometry. Single-crystal X-ray diffraction analyses confirmed the structures of the compounds. Additionally, density functional theory (DFT) calculations were performed in order to study and interpret the nature of bonding and electronic structures of these complexes.

X-ray characterization of tripyridinium bis[tetrabromidoferrate(III)] bromide asymmetric unit in solution by Debye function analysis

2016 ◽  
Vol 30 (24) ◽  
pp. 1650174
Author(s):  
F. Baniasadi ◽  
N. Sahraei ◽  
M. B. Fathi ◽  
M. M. Tehranchi ◽  
N. Safari ◽  
...  
Keyword(s):  
Density Functional ◽  
Function Analysis ◽  
Dilute Solution ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Debye Function ◽  
Functional Theory ◽  
X Ray ◽  
Diluted Solution

Abundant asymmetric unit of the [FeBr4]2[py.H]3Br magnetic molecule in the acetonitrile solvent was characterized via Debye function analysis (DFA) of the X-ray powder diffraction pattern from dilute solution. A diluted solution of the material in acetonitrile solvent has been prepared to reduce, as far as possible, the interaction between the molecular units. The X-ray diffraction from the sample was measured and Debye function simulations of three out of ten chemically plausible molecular units were observed to suitably comply with the experimental results. These three configurations were further optimized with first-principles method in the framework of density functional theory (DFT) and the most stable structure according to the calculated total energy is presented.

Synthesis of [Re2Cl4(O)2(µ-O)(3,5-lut)4] and investigation of its structure via X-ray and spectroscopic measurements and DFT calculations

2014 ◽  
Vol 68 (5) ◽  
Author(s):  
Sławomir Michalik ◽  
Jan Małecki ◽  
Natalia Młynarczyk
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Dft Method ◽  
Time Dependent ◽  
Electronic Transitions ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory

AbstractA combined experimental and computational study of the dinuclear rhenium(V) complex containing (ReO)2(µ-O) core is presented in this article. The solid-state [Re2Cl4(O)2(µ-O)(3,5-lut)4] (3,5-lut = 3,5-dimethylpyridine) complex was characterised structurally (by single crystal X-ray diffraction) and spectroscopically (by IR, NMR, UV-VIS). The electronic structure was examined using the density functional theory (DFT) method. The spin-allowed electronic transitions were calculated using the time-dependent DFT method, and the UV-VIS spectrum was discussed.

scholarly journals Hydrosilyation of CO2 using a silatrane hydride: structural characterization of a silyl formate compound

2021 ◽  
Vol 99 (2) ◽  
pp. 259-267
Author(s):  
Serge Ruccolo ◽  
Erika Amemiya ◽  
Daniel G. Shlian ◽  
Gerard Parkin
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Oxygen Atom ◽  
Structural Characterization ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

The silatrane hydride compound, [N(CH2CH2O)3]SiH, reacts with CO2 in the presence of the [tris(2-pyridylthio)methyl]zinc hydride complex, [Tptm]ZnH, to afford the silyl formate and methoxide derivatives, [N(CH2CH2O)3]SiO2CH and [N(CH2CH2O)3]SiOCH3. The molecular structure of [N(CH2CH2O)3]SiO2CH has been determined by X-ray diffraction, thereby demonstrating that the formate ligand adopts a distal conformation in which the uncoordinated oxygen atom resides with a trans-like disposition relative to silicon. Density functional theory calculations indicate that the atrane motif of [N(CH2CH2O)3]SiO2CH is flexible, such that the energy of the molecule changes relatively little as the Si···N distance varies over the range 2.0–3.0 Å.

Crystal Structure, Optical Properties of Molecular Crystals 1, 3-propanediol Bis(4-aminobenzoate)

2014 ◽  
Vol 1052 ◽  
pp. 207-211
Author(s):  
Rui Ting Xue ◽  
Wei Song Sun ◽  
Si Rong Yu
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Density Functional ◽  
Molecular Crystals ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory

The crystal structure of 1, 3-propanediol bis (4-aminobenzoate) has been determined by single crystal X-ray diffraction. The UV-vis spectra have been characterized experimentally. The nonlinear optical properties were investigated with the density functional theory method. The calculated first hyperpolarizability values are 7.69×10-30, 14.22×10-30 and 26.66×10-30 esu for the monomer, dimmer and trimer structure of the compound. The results show that the compound has high hyperpolarizability and the hyperpolarizability multipled along with the increasing number of the molecules.

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

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 354 ◽  
Author(s):  
Lukáš Masaryk ◽  
Ján Moncol ◽  
Radovan Herchel ◽  
Ivan Nemec
Keyword(s):  
Density Functional ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Noncovalent Interaction ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory ◽  
Non Covalent Interactions ◽  
Covalent Interactions

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)2Cl2], (1a), are reported in this article. Upon recrystallization of 1a, the single crystals of [Co(4I-L)4Cl2]·2DMF·3Et2O (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.

scholarly journals Synthesis and Experimental-Computational Characterization of a Copper/Vanadium Compound with Potential Anticancer Activity

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 492 ◽  
Author(s):  
Beatriz Martínez-Valencia ◽  
Nidia D. Corona-Motolinia ◽  
Eduardo Sánchez-Lara ◽  
Brenda L. Sánchez-Gaytán ◽  
Mónica Cerro-López ◽  
...  
Keyword(s):  
Density Functional ◽  
Noncovalent Interactions ◽  
Population Analysis ◽  
Public Health Problem ◽  
Basis Sets ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Biological Targets ◽  
The Density Functional Theory

Cancer represents a major worldwide public health problem. While significant advances in different fronts are being made to combat the disease, the development of new metal-based drugs with cytotoxic capabilities is of high relevance. This work presents a heterobimetallic molecule comprising two moieties with a structure similar to Casiopeina II-gly. One of them has a cyclotetravanadate anion that functions as an inorganic bridge coordinating two Cu (II) atoms resulting in a hexanuclear [Cu(phen)(Gly)-µ2-V4O12-Cu(phen)(Gly)]2− complex, which is counterbalanced by two isolated [Cu(phen)(Gly)(H2O)]1+ cations. Ten water molecules arranged in two sets of five-member chains also play an essential role in the 3D supramolecular structure of the compound. The molecule was designed to provide Cu and V, two metals with proven anticancer capabilities in the same molecular structure. The compound was synthesized and characterized by elemental analysis; visible, FTIR, and Raman spectroscopies; 51V Nuclear Magnetic Resonance; cyclic voltammetry; and monocrystalline X-ray diffraction. The structural, spectroscopic, and electronic properties of the compound were calculated through the density functional theory (DFT) using the Minnesota functional M06-2X and the Def2TZVP/LANL2TZ(f) basis sets with an effective core potential (ECP) for metals. Noncovalent interactions were analyzed using a natural population analysis (NPA) and Hirshfeld surfaces. The compound upon dissociation provides two metals that can interact with important biological targets in a variety of cancer cell models.

The alkaline earth-palladium-germanides Sr3Pd4Ge4 and BaPdGe

2018 ◽  
Vol 73 (3-4) ◽  
pp. 243-250 ◽  
Author(s):  
Sebastian Stein ◽  
Samir F. Matar ◽  
Kai Heinz Schmolke ◽  
Jutta Kösters ◽  
Rainer Pöttgen
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Space Group ◽  
X Ray ◽  
Overlap Population ◽  
The Density Functional Theory ◽  
Structure Investigations

AbstractThe germanides Sr3Pd4Ge4and BaPdGe were obtained from high-temperature reactions in sealed niobium ampoules and their structures have been determined from single-crystal X-ray diffraction data:a=444.2(1),b=438.1(1),c=2472.2(7) pm, space groupImmm, U3Ni4Si4type,wR2=0.0471, 576 unique reflections, 25 parameters for Sr3Pd4Ge4anda=677.09(8), space groupP213, LaIrSi type,wR2=0.0322, 409 unique reflections, nine parameters for BaPdGe. Both germanides have pronounced three-dimensional [Pd4Ge4]δ−and [PdGe]δ−polyanionic networks with Pd–Ge bonding interactions. This is confirmed by the density functional theory (DFT)-based electronic structure investigations, the trends of charge transfer and crystal orbital overlap population (COOP) analyses.

scholarly journals Structure, DFT Calculations, and Magnetic Characterization of Coordination Polymers of Bridged Dicyanamido-Metal(II) Complexes

2019 ◽  
Vol 5 (3) ◽  
pp. 41 ◽  
Author(s):  
Franz A. Mautner ◽  
Patricia Jantscher ◽  
Roland C. Fischer ◽  
Ana Torvisco ◽  
Ramon Vicente ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Density Functional ◽  
Antiferromagnetic Coupling ◽  
Computational Studies ◽  
X Ray Diffraction ◽  
Opposite Orientation ◽  
Functional Theory ◽  
X Ray ◽  
In Trans

Three coordination polymers of metal(II)-dicyanamido (dca) complexes with 4-methoxypyridine-N-oxide (4-MOP-NO); namely, catena-[Co(µ1,5-dca)2(4-MOP-NO)2] (1), catena-[Mn(µ1,5-dca)2(4-MOP-NO)2] (2), catena-[Cd(µ1,5-dca)2(4-MOP-NO)2] (3), and the mononuclear [Cu(κ1dca)2(4-MOP-NO)2] (4), were synthesized in this research. The complexes were analyzed by single crystal X-ray diffraction as well as spectroscopic methods (UV/vis, IR). The polymeric 1-D chains in complexes 1–3 were achieved by the doubly µ1,5-bridging dca ligands and the O-donor atoms of two axial 4-MOP-NO molecules in trans configuration around the distorted M(II) octahedral. On the other hand, the two “trans-axial” pyridine-N-oxide molecules in complexes 2 and 3 display opposite orientation (s-trans). The DFT (density functional theory) computational studies on the complexes 1–3 were consistent with the experimentally observed crystal structures. Compounds 1 and 2 display weak antiferromagnetic coupling between metal ions (J = −10.8 for 1 and −0.35 for 2).

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