scholarly journals A Comprehensive Experimental and Theoretical Study on the [{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7282
Author(s):  
Agnieszka Łapczuk-Krygier ◽  
Katarzyna Kazimierczuk ◽  
Jerzy Pikies ◽  
Mar Ríos-Gutiérrez
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Organometallic Complex ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Covalent Bonds ◽  
X Ray ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Crystalline System

The structure of tetraphosphetane zirconium complex C52H100N8OP10Zr2 1 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology. The topology of the Electron Localization Function (ELF) and the electron density according to the Quantum Theory of Atoms in Molecules (QTAIM) show no covalent bonds involving the Zr atom, but rather dative, coordinate interactions between the metal and the ligands. This is the first reported case of a Zr complex stabilized by an oxide anion, anionic cyclopentadienyl ligands and rare tetraphosphetane anions.

Comparing the strength of covalent bonds, intermolecular hydrogen bonds and other intermolecular interactions for organic molecules: X-ray diffraction data and quantum chemical calculations

2016 ◽  
Vol 40 (8) ◽  
pp. 6848-6853 ◽  
Author(s):  
Angelo Gavezzotti
Keyword(s):  
Hydrogen Bonds ◽  
Diffraction Data ◽  
Chemical Bonding ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Covalent Bonds ◽  
X Ray ◽  
Different Types

The chemical bonding landscape for organic molecules clearly demonstrates the different ranges of stability and predictability for the different types of interactions.

Synthesis, Crystal Structure and Fluorescence Study of 8-Dimethylaminomethyl-7-hydroxy-chromen-2-one①

2014 ◽  
Vol 881-883 ◽  
pp. 181-186
Author(s):  
Sheng Li ◽  
Jing Huang ◽  
Ying Wang ◽  
Peng Liu
Keyword(s):  
Quantum Chemical ◽  
Coumarin Derivative ◽  
Quantum Chemistry Calculation ◽  
X Ray Diffraction ◽  
Fluorescent Properties ◽  
Fluorescence Study ◽  
Monoclinic System ◽  
X Ray ◽  
Chemistry Calculation ◽  
Alcohol System

A new coumarin derivative 8-Dimethylaminomethyl-7-hydroxy-chromen-2-one (C12H13NO3,M= 219.23) were prepared and characterized by single-crystal X-ray diffraction. The compound crystallized in methyl alcohol system. The crystal belongs to the Monoclinic system, space groupP21/C, witha= 10.228(2) Å,b= 8.9260(18) Å,c= 12.064(2) Å,α= 90°,β= 91.85(3)°,γ= 90°,M= 219. 23,V= 1100.8(4) Å3,Z= 4,Dc = 1.323 g/cm3,μ=0.096 mm-1,F(000) = 464,R= 0.0594 andwR= 0.1611. A total of 2136 unique reflections were collected, of which 2020 withI>2(I) were observed. The quantum chemistry calculation study on the title compound has been performed by quantum chemical method in SVWN5/6-31G**level. Additionally, IR,1HNMR spectra, thermal analysis and the fluorescent properties are discussed .

Structural Study of a new Compound Based on Acid 1,4-Cyclohexanedicarboxylic (1,4-CDC)

2010 ◽  
Vol 6 (1) ◽  
pp. 891-896
Author(s):  
Manel Halouani ◽  
M. Dammak ◽  
N. Audebrand ◽  
L. Ktari
Keyword(s):  
Aqueous Solution ◽  
Water Molecules ◽  
Carboxyl Group ◽  
X Ray Diffraction ◽  
Compound I ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Cyclohexanedicarboxylic Acid

One nickel 1,4-cyclohexanedicarboxylate coordination polymers, Ni2 [(O10C6H4)(COO)2].2H2O  (I), was hydrothermally synthesized from an aqueous solution of Ni (NO3)2.6H2O, (1,4-CDC) (1,4-CDC = 1,4-cyclohexanedicarboxylic acid) and tetramethylammonium nitrate. Compound (I) crystallizes in the monoclinic system with the C2/m space group. The unit cell parameters are a = 20.1160 (16) Å, b = 9.9387 (10) Å, c = 6.3672 (6) Å, β = 97.007 (3) (°), V= 1263.5 (2) (Å3) and Dx= 1.751g/cm3. The refinement converged into R= 0.036 and RW = 0.092. The structure, determined by single crystal X-ray diffraction, consists of two nickel atoms Ni (1) and Ni (2). Lots of ways of which is surrounded by six oxygen atoms, a carboxyl group and two water molecules.

scholarly journals Synthesis of Bis(Carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 (n = 0, 1) and Attempt of Synthesis of Gadolinium Bis(Dicarbollide)

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1321
Author(s):  
Yasunobu Asawa ◽  
Aleksandra V. Arsent’eva ◽  
Sergey A. Anufriev ◽  
Alexei A. Anisimov ◽  
Kyrill Yu. Suponitsky ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
Stable Conformation ◽  
Acyl Chlorides ◽  
X Ray ◽  
Cesium Fluoride ◽  
The Stability

Bis(carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 (n = 0, 1) were prepared by the reactions of the corresponding carboranyl acyl chlorides with ethylenediamine. Crystal molecular structure of 1,1′-μ-(CH2NH(O)C-1,2-C2B10H11)2 was determined by single crystal X-ray diffraction. Treatment of bis(carboranyl)amides 1,1′-μ-(CH2NH(O)C(CH2)n-1,2-C2B10H11)2 with ammonium or cesium fluoride results in partial deboronation of the ortho-carborane cages to the nido-carborane ones with formation of [7,7′(8′)-μ-(CH2NH(O)C(CH2)n-7,8-C2B9H11)2]2−. The attempted reaction of [7,7′(8′)-μ-(CH2NH(O)CCH2-7,8-C2B9H11)2]2− with GdCl3 in 1,2-dimethoxy- ethane did not give the expected metallacarborane. The stability of different conformations of Gd-containing metallacarboranes has been estimated by quantum-chemical calculations using [3,3-μ-DME-3,3′-Gd(1,2-C2B9H11)2]− as a model. It was found that in the most stable conformation the CH groups of the dicarbollide ligands are in anti,anti-orientation with respect to the DME ligand, while any rotation of the dicarbollide ligand reduces the stability of the system. This makes it possible to rationalize the design of carborane ligands for the synthesis of gadolinium metallacarboranes on their base.

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.

X-ray diffraction and quantum-chemical study of 3-(1,3-dioxolan-2-yl)-4,6-dinitrobenzo[d]isoxazole

2003 ◽  
Vol 52 (10) ◽  
pp. 2095-2099 ◽  
Author(s):  
A. A. Korlyukov ◽  
A. M. Starosotnikov ◽  
K. A. Lyssenko ◽  
S. A. Shevelev ◽  
M. Yu. Antipin
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray Diffraction ◽  
X Ray

Perspectives for quantum chemical topology in crystallography

2013 ◽  
Vol 87 (4) ◽  
pp. 048106 ◽  
Author(s):  
A Martín Pendás ◽  
E Francisco ◽  
A Costales
Keyword(s):  
Quantum Chemical ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Introducing topology to assess the synchronicity of organic reactions. Dual reactivity of oximes with alkenes as a case study

2017 ◽  
Vol 4 (8) ◽  
pp. 1541-1554 ◽  
Author(s):  
Pedro Merino ◽  
Maria A. Chiacchio ◽  
Laura Legnani ◽  
Ignacio Delso ◽  
Tomas Tejero
Keyword(s):  
Quantum Chemical ◽  
Organic Reactions ◽  
Dual Reactivity ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Quantum chemical topology analyses provide a new way of understanding the synchronicity of organic reactions.

scholarly journals The hydrocarbon-bearing clathrasil chibaite and its host–guest structure at low temperature

IUCrJ ◽  
2018 ◽  
Vol 5 (5) ◽  
pp. 595-607 ◽  
Author(s):  
K. S. Scheidl ◽  
H. S. Effenberger ◽  
T. Yagi ◽  
K. Momma ◽  
Ronald Miletich
Keyword(s):  
Room Temperature ◽  
Guest Molecule ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Continuous Symmetry ◽  
Monoclinic System ◽  
X Ray ◽  
Anisotropic Displacement Parameters ◽  
Hydrocarbon Molecules ◽  
Silicate Framework

The natural sII-type clathrasil chibaite [chemical formula SiO2·(M 12,M 16), where M x denotes a guest molecule] was investigated using single-crystal X-ray diffraction and Raman spectroscopy in the temperature range from 273 to 83 K. The O atoms of the structure at room temperature, which globally conforms to space group Fd{\overline 3}m [V = 7348.9 (17) Å3, a = 19.4420 (15) Å], have anomalous anisotropic displacement parameters indicating a static or dynamic disorder. With decreasing temperature, the crystal structure shows a continuous symmetry-lowering transformation accompanied by twinning. The intensities of weak superstructure reflections increase as temperature decreases. A monoclinic twinned superstructure was derived at 100 K [A2/n, V = 7251.0 (17) Å3, a′ = 23.7054 (2), b′ = 13.6861 (11), c′ = 23.7051 (2) Å, β′ = 109.47°]. The transformation matrix from the cubic to the monoclinic system is ai ′ = (½ 1 ½ / ½ 0 −½ / ½ −1 ½). The A2/n host framework has Si—O bond lengths and Si—O—Si angles that are much closer to known values for stable silicate-framework structures compared with the averaged Fd{\overline 3}m model. As suggested from band splitting observed in the Raman spectra, the [512]-type cages (one crystallographically unique in Fd{\overline 3}m, four different in A2/n) entrap the hydrocarbon species (CH4, C2H6, C3H8, i-C4H10). The [51264]-type cage was found to be unique in both structure types. It contains the larger hydrocarbon molecules C2H6, C3H8 and i-C4H10.

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