Steric and Electronic Effects on the Stereochemistry and Molecular Structure of Nitrato Tris(diphenylmethylphosphine)Copper(I)

1971 ◽  
Vol 49 (24) ◽  
pp. 4119-4121 ◽  
Author(s):  
M. Mathew ◽  
G. J. Palenik ◽  
A. J. Carty
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Nitrate Group ◽  
Electronic Effects ◽  
X Ray ◽  
Bond Angles ◽  
Bond Lengths ◽  
Molecular Dimensions

A single crystal X-ray study of (Ph2MeP)3CuNO3 revealed the presence of three different Cu—P distances and a unidentate nitrate group. Steric and electronic factors responsible for the unusual molecular dimensions of the nitrate group and the variation in Cu—P bond lengths and O—Cu—P bond angles are discussed.

The dinuclear scandium(III) cyclooctatetraenyl chloride complex di-μ-chlorido-bis[(η8-cyclooctatetraene)(tetrahydrofuran-κO)scandium(III)]

2017 ◽  
Vol 73 (5) ◽  
pp. 420-423 ◽  
Author(s):  
Zheng Zhou ◽  
Joshua Greenough ◽  
Zheng Wei ◽  
Marina A. Petrukhina
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Bond Length ◽  
Metal Ion ◽  
Chloride Complex ◽  
X Ray Diffraction ◽  
Coordination Environment ◽  
X Ray ◽  
Bond Lengths

Only a few cyclooctatetraene dianion (COT) π-complexes of lanthanides have been crystallographically characterized. This first single-crystal X-ray diffraction characterization of a scandium(III) COT chloride complex, namely di-μ-chlorido-bis[(η8-cyclooctatetraene)(tetrahydrofuran-κO)scandium(III)], [Sc2(C8H8)2Cl2(C4H8O)2] or [Sc(COT)Cl(THF)]2 (THF is tetrahydrofuran), (1), reveals a dimeric molecular structure with symmetric chloride bridges [average Sc—Cl = 2.5972 (7) Å] and a η8-bound COT ligand. The COT ring is planar, with an average C—C bond length of 1.399 (3) Å. The Sc—C bond lengths range from 2.417 (2) to 2.438 (2) Å [average 2.427 (2) Å]. Direct comparison of (1) with the known lanthanide (Ln) analogues (La, Ce, Pr, Nd, and Sm) illustrates the effect of metal-ion (M) size on molecular structure. Overall, the M—Cl, M—O, and M—C bond lengths in (1) are the shortest in the series. In addition, only one THF molecule completes the coordination environment of the small ScIII ion, in contrast to the previously reported dinuclear Ln–COT–Cl complexes, which all have two bound THF molecules per metal atom.

Kristall- und Molekülstruktur von As2P2S7/ Crystal and Molecular Structure of As2P2S7

1984 ◽  
Vol 39 (8) ◽  
pp. 1088-1091 ◽  
Author(s):  
Wolfgang Hönle ◽  
Claus Wibbelmann ◽  
Wolfgang Brockner
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Bond Length ◽  
Crystal And Molecular Structure ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
Group V ◽  
X Ray ◽  
Bond Lengths ◽  
Crystal And Molecular Structures

AbstractThe crystal and molecular structures of As2P2S7 has been determined by single crystal X-ray diffraction (space group V 21/c; Z = 4; a = 1174.6(16) pm; b = 823.9(7) pm; c = 1140.1(10) pm; β - 94.43(9)°; R = 0.073. The molecule is isosteric to P4S7 and possesses C2v symmetry. Mean bond lengths are: d (As-As) = 250.9 pm; d (As-S ) = 225.7 pm; d(P - S) = 208.3 pm and d(P = S) = 193.2 pm. The observed As -As bond length agrees well with spectroscopic results

Synthesis, Crystal Structure and Intramolecular Interactions of 2-Methyl-3-(2-Methylphenyl)but-1-ene-1,1-dicarbonitrile (MMBD)

1996 ◽  
Vol 49 (9) ◽  
pp. 951 ◽  
Author(s):  
SJ Grabowski ◽  
SJ Grabowski ◽  
J Wilamowski ◽  
J Wilamowski ◽  
D Osman ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Intramolecular Interactions ◽  
Am1 Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Angles ◽  
Bond Lengths ◽  
Intramolecular Hydrogen

2-Methyl-3-(2-methylphenyl)but-1-ene-1,1-dicarbonitrile (MMBD) has been synthesized from 3-(o-tolyl)butan-2-one. The crystal and molecular structure of this compound was solved by X-ray diffraction, with estimated standard deviations ≤ � 0.005 Ǻ for bond lengths, and ≤ 0.3° for bond angles. Intramolecular interactions of the C≡N group, i.e. of the C-H...N, C-H...π (electrons) and C-H...C type, were observed, and the possibility of weak intramolecular hydrogen bridges in the molecule of MMBD was considered. The geometry of the MMBD molecule from AM1 calculations was compared with the X-ray structure.

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.

1,2-Hydroboration of Alkyn-1-yldichlorosilanes using Triethylborane

2008 ◽  
Vol 63 (11) ◽  
pp. 1267-1275 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Ezzat Khan ◽  
Wolfgang Milius
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Hydrogen Transfer ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ethyl Group ◽  
Nmr Data

Abstract Triethylborane, BEt3, can act as a 1,2-hydroborating reagent towards alkyn-1-ylsilanes, depending on the nature of the silane. A mechanism is proposed invoking hydrogen transfer from the β -carbon of one ethyl group, quite different from the 1,2-hydroboration mechanism using tri-n-propylborane, BnPr3. The structure of the products has been confirmed by comparison with that obtained using 9-borabicyclo[3.3.1]nonane, 9-BBN, as a well established 1,2-hydroborating reagent. All products have been characterized by a consistent set of NMR data (1H, 11B, 13C and 29Si NMR). The molecular structure of (Z)-1-dichlorosilyl-1-[9-(9-borabicyclo[3.3.1]nonyl)]-2-phenylethene has been determined by single crystal X-ray diffraction.

scholarly journals Arene Ruthenium Metalla-Assemblies with Anthracene Moieties for PDT Applications

Inorganics ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 97 ◽  
Author(s):  
Marie Gaschard ◽  
Farzaneh Nehzat ◽  
Thomas Cheminel ◽  
Bruno Therrien
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
General Formula ◽  
Structure Analysis ◽  
White Light ◽  
Light Irradiation ◽  
Synthesis And Characterization ◽  
X Ray

The synthesis and characterization of three metalla-rectangles of the general formula [Ru4(η6-p-cymene)4(μ4-clip)2(μ2-Lanthr)2][CF3SO3]4 (Lanthr: 9,10-bis(3,3’-ethynylpyridyl) anthracene; clip = oxa: oxalato; dobq: 2,5-dioxido-1,4-benzoquinonato; donq: 5,8-dioxido-1,4-naphthoquinonato) are presented. The molecular structure of the metalla-rectangle [Ru4(η6-p-cymene)4(μ4-oxa)2(μ2-Lanthr)2]4+ has been confirmed by the single-crystal X-ray structure analysis of [Ru4(η6-p-cymene)4(μ4-oxa)2(μ2-Lanthr)2][CF3SO3]4 · 4 acetone (A2 · 4 acetone), thus showing the anthracene moieties to be available for reaction with oxygen. While the formation of the endoperoxide form of Lanthr was observed in solution upon white light irradiation, the same reaction does not occur when Lanthr is part of the metalla-assemblies.

scholarly journals Structural Modeling of Glutathiones Containing Selenium and Tellurium

2016 ◽  
Vol 8 (1) ◽  
pp. 102
Author(s):  
Valter A. Nascimento ◽  
Petr Melnikov ◽  
André V. D. Lanoa ◽  
Anderson F. Silva ◽  
Lourdes Z. Z. Consolo
Keyword(s):  
Molecular Mechanics ◽  
Structural Characteristics ◽  
Structural Modeling ◽  
Structural Description ◽  
Ionic Radii ◽  
X Ray ◽  
Bond Angles ◽  
Bond Lengths ◽  
Available Information ◽  
Related Compounds

<p>The comparative structural modeling of reduced and oxidized glutathiones, as well as their derivatives containing selenium and tellurium in chalcogen sites (Ch = Se, Te) has provided detailed information about the bond lengths and bond angles, filling the gap in the structural characteristics of these tri-peptides. The investigation using the molecular mechanics technique with good approximation confirmed the available information on X-ray refinements for the related compounds. It was shown that Ch-H and Ch-C bond lengths grow in parallel with the increasing chalcogen ionic radii. Although the distances C-C, C-O, and C-N are very similar, the geometry of GChChG glutathiones is rich in conformers owing to the possibility of rotation about the bridge Ch-Ch. It is confirmed that the distances Ch-Ch are essentially independent of substituents in most of chalcogen compounds from elemental chalcogens to oxydized glutathiones. The standard program Hyperchem 7.5 has proved to be an appropriate tool for the structural description of less-common bioactive compositions when direct X-ray data are missing.</p>

scholarly journals X-Ray Single Crystal Structural Analysis of Magnetically Oriented Microcrystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C1138-C1138
Author(s):  
Chiaki Tsuboi ◽  
Kazuki Aburaya ◽  
Shingo Higuchi ◽  
Fumiko Kimura ◽  
Masataka Maeyama ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Three Dimensional ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Data Set ◽  
Uv Curable ◽  
X Ray

We have developed magnetically oriented microcrystal array (MOMA) technique that enables single crystal X-ray diffraction analyses from microcrystalline powder. In this method, microcrystals suspended in a UV-curable monomer matrix are there-dimensionally aligned by special rotating magnetic field, followed by consolidation of the matrix by photopolymerization. From thus achieved MOMAs, we have been succeeded in crystal structure analysis for some substances [1, 2]. Though MOMA method is an effective technique, it has some problems as follows: in a MOMA, the alignment is deteriorated during the consolidation process. In addition, the sample microcrystals cannot be recovered from a MOMA. To overcome these problems, we performed an in-situ X-ray diffraction measurement using a three-dimensional magnetically oriented microcrystal suspension (3D MOMS) of L-alanine. An experimental setting of the in-situ X-ray measurement of MOMS is schematically shown in the figure. L-alanine microcrystal suspension was poured into a glass capillary and placed on the rotating unit equipped with a pair of neodymium magnets. Rotating X-ray chopper with 10°-slits was placed between the collimator and the suspension. By using this chopper, it was possible to expose the X-ray only when the rotating MOMS makes a specific direction with respect to the impinging X-ray. This has the same effect as the omega oscillation in conventional single crystal measurement. A total of 22 XRD images of 10° increments from 0° to 220° were obtained. The data set was processed by using conventional software to obtain three-dimensional molecular structure of L-alanine. The structure is in good agreement with that reported for the single crystal. R1 and wR2 were 6.53 and 17.4 %, respectively. RMSD value between the determined molecular structure and the reported one was 0.0045 Å. From this result, we conclude that this method can be effective and practical to be used widely for crystal structure analyses.

Crystal Structure of (NH4)2[Mo3S(S2)6] Containing the Novel Isolated Cluster [MO3S13]2-

1979 ◽  
Vol 34 (3) ◽  
pp. 434-436 ◽  
Author(s):  
A. Müller ◽  
S. Pohl ◽  
M. Dartmann ◽  
J. P. Cohen ◽  
J. M. Bennett ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Aqueous Solutions ◽  
Single Crystal ◽  
Ammonium Salt ◽  
Crystal And Molecular Structure ◽  
Monoclinic Space Group ◽  
The Novel ◽  
Mean Values ◽  
X Ray

Abstract The novel tri-nuclear metal-sulfur cluster [Mo3S(S2)6]2- can be obtained as its ammonium salt by the reaction of a Moiv containing aqueous solutions with polysulfide. Its crystal and molecular structure has been determined by a single crystal X-ray study. The crystals are monoclinic (space group Cm, with a = 11.577(6) Å, b = 16.448(7) Å, c = 5.716(2) Å, β = 117.30(3)°, V = 967.2 Å3 , Z = 2, dexptl. = 2.54(2) g/cm3 , dcal = 2.54 g/cm3). The structure consists of isolated [Mo3S(S2)6]2- units, with three Mo atoms at the vertices of a triangle. There are bridging as well as terminal S22--ligands lying above and below the Mo3-plane (bond distances: Mo-Mo = 2.722 Å, Mo-S(terminal) = 2.435, Mo-S(bridging) = 2.452, Mo3-S = 2.353(4) Å and S-S = 2.04 Å (mean values)).

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