scholarly journals Crystal structure and quantum-chemical calculations of a trimethylaluminium–THF adduct

2018 ◽  
Vol 74 (2) ◽  
pp. 267-270 ◽  
Author(s):  
Lukas Brieger ◽  
Andreas Hermann ◽  
Christian Unkelbach ◽  
Carsten Strohmann
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Title Compound ◽  
Quantum Chemical ◽  
Addition Product ◽  
Molecular Structures ◽  
Dimeric Structure

The title compound, trimethyl(tetrahydrofuran-κO)aluminium(III), [Al(CH3)3(C4H8O)], is an addition product of trimethylaluminium and tetrahydrofuran (THF). Instead of a dimeric structure, which is very common for these types of compounds, a monomeric molecular structure is observed. The C—Al—C angles in the molecule are very different from the C—Al—C angles found in dimeric molecular structures, leading to a different symmetry around the AlIII atom. The reasons for these differences are discussed.

MOLECULAR STRUCTURE AND QUANTUM CHEMICAL CALCULATIONS 4-ETHYL-5-(2-HYDROXYPHENYL)-1,2,4-TRIAZOL-3-THIONE

2019 ◽  
Vol 6 (438) ◽  
pp. 21-29
Author(s):  
Zh.B. Satpaeva ◽  
◽  
O.A. Nurkenov ◽  
K.M. Turdybekov ◽  
L.K. Abulyaissova ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

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.

Quantum chemical calculations for the determination of the molecular structure of conjugated compounds

1979 ◽  
Vol 51 ◽  
pp. 99-105 ◽  
Author(s):  
Roland Benedix ◽  
Peter Birner ◽  
Frieder Birnstock ◽  
Horst Hennig ◽  
Hans-Jörg Hofmann
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Conjugated Compounds

Molecular Structure and Conformations of 2,2-Di-tert-butyl-1,3-diaza-2-silacyclopentane:  Gas Electron Diffraction and Quantum Chemical Calculations

2004 ◽  
Vol 43 (11) ◽  
pp. 3537-3542 ◽  
Author(s):  
Heinz Oberhammer ◽  
Georgiy V. Girichev ◽  
Nina I. Giricheva ◽  
Alexander V. Krasnov ◽  
Uwe Klingebiel
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Gas Electron Diffraction ◽  
Tert Butyl

scholarly journals Synthesis and structural characterization of hexa-μ2-chlorido-μ4-oxido-tetrakis{[4-(phenylethynyl)pyridine-κN]copper(II)} dichloromethane monosolvate

2021 ◽  
Vol 77 (1) ◽  
pp. 42-46
Author(s):  
Rayya A. Al Balushi ◽  
Muhammad S. Khan ◽  
Md. Serajul Haque Faizi ◽  
Ashanul Haque ◽  
Kieran Molloy ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structural Characterization ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
The Core ◽  
Dimensional Network ◽  
Packing Arrangement

In the crystal structure of the title compound, [Cu4Cl6O(C13H9N)4]·CH2Cl2, the core molecular structure consists of a Cu4 tetrahedron with a central interstitial O atom. Each edge of the Cu4 tetrahedron is bridged by a chlorido ligand. Each copper(II) cation is coordinated to the central O atom, two chlorido ligands and one N atom of the 4-phenylethynylpyridine ligand. In the crystal, the molecules are linked by intermolecular C—H...Cl interactions. Furthermore, C—H...π and π–π interactions also connect the molecules, forming a three-dimensional network. Hirshfeld surface analysis indicates that the most important contributions for the packing arrangement are from H...H and C...H/H...C interactions.

(3-Acetylpyridine-κN)chlorobis(triphenylphosphine-κP)copper(I): a suitable candidate for absolute asymmetric synthesis?

2006 ◽  
Vol 62 (7) ◽  
pp. m1569-m1571
Author(s):  
Anders Lennartson ◽  
Kent Salo ◽  
Mikael Håkansson
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
The Other ◽  
Nucleophilic Attack ◽  
Suitable Candidate ◽  
Π Interactions ◽  
Crystallization Conditions ◽  
Chiral Crystals ◽  
Triphenylphosphine Ligand

It was found that 3-acetylpyridine is capable of displacing triphenylphosphine from [CuCl(PPh3)3], forming the title compound, [CuCl(C7H7NO)(C18H15P)2]. The two triphenylphosphine ligands possess the same sense of chirality, and the molecules are therefore conformationally chiral. The compound was found to crystallize as a racemate (centrosymmetric space group) under the crystallization conditions employed. The molecular structure shows that the carbonyl C atom is blocked at one side by a triphenylphosphine ligand, while the other face is open for nucleophilic attack. Obtaining chiral crystals of the title compound is thus a future objective. In the crystal structure, C—H...O(=C)-bonded dimers are formed, which are further stabilized by π–π interactions. The dimers form infinite chains through weak C—H...π interactions.

Electroreduction of Organic Compounds, 23 [1].Preparation of the Highly Strained 1′,3′-Dichlorodispiro[cyclopropane-1,2′-bicyclo[ 1.1.0lbutane-4′,1″-cyclopropane][2]

1993 ◽  
Vol 48 (9) ◽  
pp. 1288-1290 ◽  
Author(s):  
Thomas Strelow ◽  
Jürgen Voss ◽  
Werner Baum
Keyword(s):  
Electrochemical Reduction ◽  
Quantum Chemical Calculations ◽  
Organic Compounds ◽  
Title Compound ◽  
Quantum Chemical ◽  
Highly Strained

The preparation of the title compound 4 by electrochemical reduction of 4,4,8,8-tetrachloro-dispiro[2.1.2.1]octane 3 is described. The geometry of the compounds is discussed in terms of quantum chemical calculations and spectroscopic results.

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