Molecular Structures of p-Methylsulphonylbenzoic Acid and Methylphenylsulphone: Comparison of X-Ray and Electron Diffraction Results

1984 ◽  
Vol 39 (5) ◽  
pp. 607-609 ◽  
Author(s):  
Jon Brunvoll ◽  
Marcello Colapietro ◽  
Aldo Domenicano ◽  
Clara Marciante ◽  
Gustavo Portalone ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Benzene Ring ◽  
Bond Distance ◽  
Molecular Structures ◽  
Gas Electron Diffraction ◽  
Free Molecule ◽  
X Ray ◽  
Bond Angles ◽  
X Ray Crystallography ◽  
Systematic Effects

The molecular structures of p-methylsulphonylbenzoic acid and methylphenylsulphone have been accurately determined by X-ray crystallography and gas electron diffraction, respectively. After correction for systematic effects, the geometry of the crystal molecule is seen to agree with that of the free molecule within a few thousandths of an Å unit for bond distances and a few tenths of a degree for bond angles. An exception is the S-Me bond distance, which is ca. 0.02 Å shorter in the crystal. The distortion of the benzene ring angles from 120°, an effect of the - SO2Me substituent, is virtually the same from both experiments

Structural Studies of Benzene Derivatives, XII [1]. The Molecular Structure of 3,5-Dimethylbenzoic Acid in the Crystal, and a Comparison with the Gas Phase Structure of Related Molecules

1984 ◽  
Vol 39 (10) ◽  
pp. 1361-1367 ◽  
Author(s):  
Marcello Colapietro ◽  
Aldo Domenicano ◽  
Clara Marciante ◽  
Gustavo Portalone
Keyword(s):  
Molecular Structure ◽  
Gas Phase ◽  
Bond Distance ◽  
Monoclinic Space Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
Systematic Effects ◽  
The Mean ◽  
Gas Phase Structure ◽  
Least Squares Techniques

The molecular structure of 3,5-dimethylbenzoic acid has been accurately determ ined by X-ray crystallography. The crystals are monoclinic, space group P21/n, with a = 8.165(2), b = 6.992(1), c = 14.422(2) Å , β = 93.21(2)°, Z = 4. The structure has been refined by full-matrix least-squares techniques to R = 0.0415 on 1662 counter intensities. The carbon skeleton of the benzene ring has C2v symmetry within experimental error. The six aromatic C-C bond distances do not differ significantly from each other; some of the internal ring angles, however, deviate from 120° by as much as 2°. After correction for systematic effects, such as the asphericities of the electron density distribution and the libration of the molecule in the crystal, the mean aromatic C-C bond distance is 1.401(1) Å , and the two independent C-CH3 bond distances are 1.509 and 1.511(3) Å. These values are in outstanding agreement with the corresponding rg distances measured by gas electron diffraction in p-xylene (1.400±0.003 Å and 1.512±0.003 Å , respectively) and mesitylene (1.401 ±0.002 A and 1.509±0.002 Å, respectively). The deviations of the ring angles from 120° are interpreted fairly well as arising from the superposition of separate, independent angular distortions from each substituent.

Synthesis, structural characterization and catalytic activity of chlororuthenium(II) complexes with substituted Schiff base/phosphine ancillary ligands

2020 ◽  
Vol 75 (9-10) ◽  
pp. 851-857
Author(s):  
Chong Chen ◽  
Fule Wu ◽  
Jiao Ji ◽  
Ai-Quan Jia ◽  
Qian-Feng Zhang
Keyword(s):  
Schiff Base ◽  
Catalytic Activity ◽  
Structural Characterization ◽  
Room Temperature ◽  
Molecular Structures ◽  
Cationic Complex ◽  
Neutral Complex ◽  
Ancillary Ligands ◽  
X Ray ◽  
X Ray Crystallography

AbstractTreatment of [(η6-p-cymene)RuCl2]2 with one equivalent of chlorodiphenylphosphine in tetrahydrofuran at reflux afforded a neutral complex [(η6-p-cymene)RuCl2(κ1-P-PPh2OH)] (1). Similarly, the reaction of [Ru(bpy)2Cl2·2H2O] (bpy = 2,2′-bipyridine) and chlorodiphenylphosphine in methanol gave a cationic complex [Ru(bpy)2Cl(κ1-P-PPh2OCH3)](PF6) (2), while treatment of [RuCl2(PPh3)3] with [2-(C5H4N)CH=N(CH2)2N(CH3)2] (L1) in tetrahydrofuran at room temperature afforded a ruthenium(II) complex [Ru(PPh3)Cl2(κ3-N,N,N-L1)] (3). Interaction of the chloro-bridged complex [Ru(CO)2Cl2]n with one equivalent of [Ph2P(o-C6H4)CH=N(CH2)2N(CH3)2] (L2) led to the isolation of [Ru(CO)Cl2(κ3-P,N,N-L2)] (4). The molecular structures of the ruthenium(II) complexes 1–4 have been determined by single-crystal X-ray crystallography. The properties of the ruthenium(II) complex 4 as a hydrogenation catalyst for acetophenone were also tested.

scholarly journals Silylated gallium and indium chalcogenide ring systems as potential precursors to ME (E=O, S) materials

2013 ◽  
Vol 11 (7) ◽  
pp. 1225-1238
Author(s):  
Iliana Medina-Ramírez ◽  
Cynthia Floyd ◽  
Joel Mague ◽  
Mark Fink
Keyword(s):  
Thermal Decomposition ◽  
Room Temperature ◽  
Membered Ring ◽  
Molecular Structures ◽  
Nmr Studies ◽  
X Ray ◽  
X Ray Crystallography ◽  
High Yields ◽  
Vt Nmr ◽  
State 1

AbstractThe reaction of R3M (M=Ga, In) with HESiR′3 (E=O, S; R′3=Ph3, iPr3, Et3, tBuMe2) leads to the formation of (Me2GaOSiPh3)2(1); (Me2GaOSitBuMe2)2(2); (Me2GaOSiEt3)2(3); (Me2InOSiPh3)2(4); (Me2InOSitBuMe2)2(5); (Me2InOSiEt3)2(6); (Me2GaSSiPh3)2(7); (Et2GaSSiPh3)2(8); (Me2GaSSiiPr3)2(9); (Et2GaSSiiPr3)2(10); (Me2InSSiPh3)3(11); (Me2InSSiiPr3)n(12), in high yields at room temperature. The compounds have been characterized by multinuclear NMR and in most cases by X-ray crystallography. The molecular structures of (1), (4), (7) and (8) have been determined. Compounds (3), (6) and (10) are liquids at room temperature. In the solid state, (1), (4), (7) and (9) are dimers with central core of the dimer being composed of a M2E2 four-membered ring. VT-NMR studies of (7) show facile redistribution between four- and six-membered rings in solution. The thermal decomposition of (1)–(12) was examined by TGA and range from 200 to 350°C. Bulk pyrolysis of (1) and (2) led to the formation of Ga2O3; (4) and (5) In metal; (7)–(10) GaS and (11)–(12) InS powders, respectively.

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