scholarly journals The structure of ortho-(trifluoromethyl)phenol in comparison to its homologues – A combined experimental and theoretical study

2018 ◽  
Vol 16 (1) ◽  
pp. 745-756
Author(s):  
Richard Betz
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
X Ray ◽  
Iodine Compounds ◽  
Natural Bonding Orbital ◽  
Ft Ir ◽  
Reactions With Nucleophiles

AbstractThe molecular and crystal structure of commercially-availableortho-(trifluoromethyl)phenol were determined by means of single-crystal X-ray diffractometry (XRD) and represent the first structural characterization of anortho-substituted (trihalomethyl) phenol. The unexpected presence of a defined hydrate in the solid state was observed.Intermolecular contacts and hydrogen bonding were analyzed. The compound was further characterized by means of multi-nuclear nuclear magnetic resonance (NMR) spectroscopy (1H,13C{1H},19F) and Fourier-Transform infrared (FT-IR) vibrational spectroscopy. To assess the bonding situation as well as potential reaction sites for reactions with nucleophiles and electrophiles in the compound by means of natural bonding orbital (NBO) analyses, and density functional theory (DFT) calculations were performed for the title compound as well as its homologous chlorine, bromine and iodine compounds. As far as possible, experimental data were correlated to DFT data.

scholarly journals Structure and New Substructure of α-Ti2O3: X-ray Diffraction and Theoretical Study

2021 ◽  
Vol 8 (1) ◽  
pp. 3-11
Author(s):  
Soumia Merazka ◽  
Lamia Hammoudi ◽  
Mohammed Kars ◽  
Mohamed Sidoumou ◽  
Thierry Roisnel
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Relative Stability ◽  
Density Functional ◽  
Theoretical Study ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
High Coordination

The Crystal structure of both α-Ti2O3 and its new substructure with a halved c-axis has been investigated by single-crystal X-ray diffraction and density functional theory (DFT) calculations. The α-Ti2O3 substructure described in the R-3m space group, reveals an unusual 12-fold high coordination of Ti atoms forming edge and face-sharing distorted hexagonal prisms TiO12 stacking along the c-axis. The Hubbard-corrections predict a close bandgap for both α-Ti2O3 and its substructure; whereas a comparative study of their relative stability indicates that the substructure is thermodynamically less stable.

On tungstates of divalent cations (III) – Pb5O2[WO6]

2020 ◽  
Vol 235 (8-9) ◽  
pp. 311-317
Author(s):  
Stephan G. Jantz ◽  
Florian Pielnhofer ◽  
Henning A. Höppe
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Quantum Chemical ◽  
Density Functional ◽  
Divalent Cations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
First Results ◽  
Electrostatic Calculations

Abstract${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ was discovered as a frequently observed side phase during our investigation on lead tungstates. Its crystal structure was solved by single-crystal X-ray diffraction ($P{2}_{1}/n$, $a=7.4379\left(2\right)$ Å, $b=12.1115\left(4\right)$ Å, $c=10.6171\left(3\right)$ Å, $\beta =90.6847\left(8\right)$°, $Z=4$, ${R}_{\text{int}}=0.038$, ${R}_{1}=0.020$, $\omega {R}_{2}=0.029$, 4188 data, 128 param.) and is isotypic with ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{Te}}_{6}\right]$. ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ comprises a layered structure built up by non-condensed [WO6]${}^{6-}$ octahedra and ${\left[{\text{O}}_{4}{\text{Pb}}_{10}\right]}^{12+}$ oligomers. The compound was characterised by spectroscopic measurements (Infrared (IR), Raman and Ultraviolet–visible (UV/Vis) spectra) as well as quantum chemical and electrostatic calculations (density functional theory (DFT), MAPLE) yielding a band gap of 2.9 eV fitting well with the optical one of 2.8 eV. An estimation of the refractive index based on the Gladstone-Dale relationship yielded $n\approx 2.31$. Furthermore first results of the thermal analysis are presented.

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.

A Density Functional Theory Study of 3,5-dichlorosalicyliden-p-iminoacetophenone oxime Complexes with Co, Ni, Cu and Zn Metals

2019 ◽  
Vol 41 (5) ◽  
pp. 770-770
Author(s):  
Ali apan Ali apan ◽  
Erdal Canpolat Erdal Canpolat ◽  
Henar Sleman and Niyazi Bulut Henar Sleman and Niyazi Bulut
Keyword(s):  
Metal Complexes ◽  
Density Functional ◽  
Azomethine Nitrogen ◽  
Carboxyl Oxygen Atom ◽  
Tetrahedral Geometry ◽  
Functional Theory ◽  
X Ray ◽  
Mechanical Methods ◽  
Elemental Analyses ◽  
Ft Ir

In this work, new Schiff baz ligand was synthesized by reaction of p-iminoacetophenone oxime with 3,5-dichlorosalicylaldehyde. Metal complexes of Co+2, Ni+2, Cu+2 and Zn+2 acetate metal salts were synthesized with this ligand. The ligand and complexes are characterized in experimental by their elemental analyses, X-ray, 1H-NMR, 13C-NMR, UV-Vis, FT-IR, magnetic susceptibility and thermogravimetric analyses (TGA) and also have been investigated by using quantum mechanical methods. The transition metals are coordinated to the schiff base through the azomethine nitrogen and the carboxyl oxygen atom. Obtained metal complexes were studied the magnetic properties and their geometries were determined. Co+2, Ni+2 and Zn+2 complexes have been found tetrahedral geometry and Cu+2 complex has been found four coordinated geometry.

A mononuclear cobalt(III) 3-(2-pyridyl)-5-phenyl-1,2,4-triazolato complex: hydrothermal synthesis, crystal structure, thermostability, and DFT calculations

2015 ◽  
Vol 70 (9) ◽  
pp. 631-636 ◽  
Author(s):  
Huaixian Liu ◽  
Lin Sun ◽  
Huiliang Zhou ◽  
Peipei Cen ◽  
Xiaoyong Jin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Free Ligand ◽  
Supramolecular Network ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
Functional Theory ◽  
X Ray ◽  
Mononuclear Cobalt

AbstractStarting with 1H-3-phenyl-5-(pyridin-2-yl)-1,2,4-triazole (1-Hppt), a Co(III) complex, [Co(ppt)3] (1), has been synthesized by reaction with CoF3 under hydrothermal conditions and characterized by its infrared spectrum and elemental analysis. The structure was determined by single-crystal and powder X-ray diffraction. Density functional theory (DFT) was employed to determine the optimized geometry and preferred conformation of the free ligand. A supramolecular network is formed via π–π stacking interactions. The conformation and geometry of the ligands correspond with the calculated results.

scholarly journals Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 464 ◽  
Author(s):  
Hebboul ◽  
Galez ◽  
Benbertal ◽  
Beauquis ◽  
Mugnier ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Second Harmonic ◽  
Infrared Absorption Spectrum ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and  = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material.

Crystal structure of radium sulfate: An X-ray powder diffraction and density functional theory study

2017 ◽  
Vol 253 ◽  
pp. 15-20 ◽  
Author(s):  
Artem V. Matyskin ◽  
Rikard Ylmen ◽  
Petra Lagerkvist ◽  
Henrik Ramebäck ◽  
Christian Ekberg
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Powder Diffraction ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
X Ray ◽  
Radium Sulfate

scholarly journals On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1406
Author(s):  
Dmitriy F. Mertsalov ◽  
Rosa M. Gomila ◽  
Vladimir P. Zaytsev ◽  
Mikhail S. Grigoriev ◽  
Eugeniya V. Nikitina ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Halogen Bonding ◽  
Noncovalent Interaction ◽  
Functional Theory ◽  
X Ray ◽  
Halogen Atoms ◽  
Interaction Plot

This manuscript reports the synthesis and X-ray characterization of two octahydro-1H-4,6-epoxycyclopenta[c]pyridin-1-one derivatives that contain the four most abundant halogen atoms (Ha) in the structure with the aim of studying the formation of Ha···Ha halogen bonding interactions. The anisotropy of electron density at the heavier halogen atoms provokes the formation of multiple Ha···Ha contacts in the solid state. That is, the heavier Ha-atoms exhibit a region of positive electrostatic potential (σ-hole) along the C–Ha bond and a belt of negative electrostatic potential (σ-lumps) around the atoms. The halogen bonding assemblies in both compounds were analyzed using density functional theory (DFT) calculations, molecular electrostatic potential (MEP) surfaces, the quantum theory of “atom-in-molecules” (QTAIM), the noncovalent interaction plot (NCIplot), and the electron localization function (ELF).

scholarly journals Substituent Effects in 3,3’ Bipyrazole Derivatives. X-ray Crystal Structures, Molecular Properties and DFT Analysis

2021 ◽  
Vol 68 (3) ◽  
pp. 718-727
Author(s):  
Ibrahim Bouabdallah ◽  
Tarik Harit ◽  
Mahmoud Rahal ◽  
Fouad Malek ◽  
Monique Tillard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Structures ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
X Ray

The single crystal X-ray structure of new 1,1’-bis(2-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 1, is triclinic P I–, a = 7.7113(8), b = 12.3926(14), c = 12.9886(12) Å, α = 92.008(8), β = 102.251(8), γ = 99.655(9)°. The structural arrangement is compared to that of 5,5’-diisopropyl-3,3’-bipyrazole, 5, whose single crystal structure is found tetragonal I41/a, a = b = 11.684(1), c = 19.158(1) Å. The comparison is also extended to the structures previously determined for 1,1’-bis(2-nitrophenyl)-5,5’-propyl-3,3’-bipyrazole, 2, 1,1’-bis(4-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 3, and 1,1’-bis(benzyl)-5,5’-diisopropyl-3,3’-bipyrazole, 4. Density Functional Theory (DFT) calculations are used to investigate the molecular geometries and to determine the global reactivity parameters. The geometry of isolated molecules and the molecular arrangements in the solid state are analyzed according to the nature of the groups connected to the bipyrazole core.

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