Atom Assignment in Solid-State Structures on the Basis of X-ray Crystallography and DFT Calculations – A Case Study on a Molecular Cu–Sb Alloy

2006 ◽  
Vol 2006 (6) ◽  
pp. 1127-1129 ◽  
Author(s):  
Reinhart Ahlrichs ◽  
Dieter Fenske ◽  
Alexander Rothenberger ◽  
Claudia Schrodt ◽  
Stephan Wieber
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Solid State Structures

scholarly journals Simple Methylcadmium Alkoxides

2007 ◽  
Vol 62 (10) ◽  
pp. 1339-1342 ◽  
Author(s):  
Surajit Jana ◽  
Tania Pape ◽  
Norbert W. Mitzel
Keyword(s):  
Mass Spectrometry ◽  
Solid State ◽  
Molecular Formula ◽  
Equimolar Ratio ◽  
X Ray ◽  
X Ray Crystallography ◽  
Elemental Analyses ◽  
Solid State Structures ◽  
Structural Aspects ◽  
C Nmr

The reaction of dimethylcadmium with alcohols R-OH in equimolar ratio leads to the formation of tetrameric methylcadmium alkoxides with molecular formula [(MeCd)4 (OR)4] [R = Me (1), Et (2) and iPr (3)]. These compounds have been characterised by 1H, 13C NMR and IR spectroscopy, by mass spectrometry, elemental analyses and by X-ray crystallography (for 2 and 3). The solid state structures show distorted cubane-type aggregates with Cd4O4 cores. The structural aspects and the spectroscopic characterisations of these compounds are discussed.

The solid state structures of the high and low temperature phases of dimethylcadmium

2016 ◽  
Vol 52 (66) ◽  
pp. 10144-10146 ◽  
Author(s):  
Felix Hanke ◽  
Sarah Hindley ◽  
Anthony C. Jones ◽  
Alexander Steiner
Keyword(s):  
Solid State ◽  
Low Temperature ◽  
Dft Calculations ◽  
Methyl Groups ◽  
X Ray ◽  
Solid State Structures

X-ray structures and DFT calculations show that the HT phase is of Me2Cd is two-dimensionally disordered, while the LT phase is ordered. Both phases contain linearly coordinated cadmium atoms; methyl groups are staggered in the HT form and eclipsed in the LT-form.

scholarly journals Polymorphism in 8-hydroxyquinolin-2(1H)-one by X-ray crystallography, solid-state NMR and DFT calculations

2011 ◽  
Vol 67 (a1) ◽  
pp. C816-C817
Author(s):  
R. M. Claramunt ◽  
M. Á García ◽  
M. Á Farrán ◽  
C. I. Nieto ◽  
M. C. Torralba ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
X Ray ◽  
X Ray Crystallography

Bismuth(III) Thiobenzoates and their Activity against Helicobacter pylori

2012 ◽  
Vol 65 (7) ◽  
pp. 883 ◽  
Author(s):  
Philip C. Andrews ◽  
Richard L. Ferrero ◽  
Peter C. Junk ◽  
Jonathan G. Maclellan ◽  
Roshani M. Peiris
Keyword(s):  
Helicobacter Pylori ◽  
Solid State ◽  
Minimum Inhibitory Concentration ◽  
Bactericidal Activity ◽  
Inhibitory Concentration ◽  
X Ray ◽  
X Ray Crystallography ◽  
Thiobenzoic Acid ◽  
High Level ◽  
Solid State Structures

Two new substituted thiobenzoic acids, m-nitrothiobenzoic and m-sulfothiobenzoic acid, and six (four new) homo- and heteroleptic bismuth(iii) compounds derived from thiobenzoic acid and substituted thiobenzoic acid have been synthesised and fully characterised using both solvent free and solvent mediated methods; Bi(SC(=O)C6H5)3 (3), PhBi(SC(=O)C6H5)2 (4), Ph2Bi(SC(=O)C6H5) (5), Bi(SC(=O)C6H4-m-NO2)3 (6), PhBi(SC(=O)C6H4-m-NO2)2 (7), and PhBi(SC(=O)C6H4-m-SO3) (8). The solid-state structures of the previously reported Bi(SC(=O)C6H5)3 (3) and PhBi(SC(=O)]C6H5)2 (4) complexes have now been confirmed by X-ray crystallography. In the solid-state complex 3 forms a column-like polymeric structure resembling stacked bowls through pyramidal intermolecular Bi–S3 bonds of distance 3.359 Å, providing a Bi(iii) centre with a nine coordinate environment. Complex 4 forms discrete tetrameric units cemented by long intermolecular Bi–S (3.774 Å), Bi–O(= C) (3.030, 3.071 Å) and Bi–C bonds (3.627 Å). The complexes were assessed for their activity against three strains of Helicobacter pylori and all show a minimum inhibitory concentration of 6.25 µg mL–1, indicating that the high level of bactericidal activity is insensitive to the degree of substitution at the Bi(iii) centre.

Two polymorphs of 8-hydroxycarbostyril: X-ray crystallography, solid-state NMR and DFT calculations

2012 ◽  
Vol 1008 ◽  
pp. 88-94 ◽  
Author(s):  
Carla I. Nieto ◽  
M. Ángeles García ◽  
M. Ángeles Farrán ◽  
Rosa M. Claramunt ◽  
M. Carmen Torralba ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
X Ray ◽  
X Ray Crystallography

Solid-State Structures oftrans-[RuCl2{Cl2PN(Me)N(Me)PCl2}2] andcis-[MCl2{Cl2PN(Me)N(Me)PCl2}] (M = PtIIand PdII) Studied by X-ray Crystallography and13C CPMAS NMR Spectroscopy

2007 ◽  
Vol 80 (9) ◽  
pp. 1776-1779 ◽  
Author(s):  
Satoshi Takara ◽  
Andrei S. Batsanov ◽  
Douglas J. Schaffer ◽  
Michael Takase ◽  
Janice A. Kunishige ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
X Ray ◽  
X Ray Crystallography ◽  
Solid State Structures

Synthesis and molecular structures of N,N-dialkyl-4-nitrosoaniline adducts of formally d6 metalloporphyrins of ruthenium and cobalt

2001 ◽  
Vol 05 (09) ◽  
pp. 702-707 ◽  
Author(s):  
LI CHEN ◽  
JESSE B. FOX ◽  
GEUN-BAE YI ◽  
MASOOD A. KHAN ◽  
GEORGE B. RICHTER-ADDO
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Molecular Structures ◽  
Spectroscopic Methods ◽  
X Ray ◽  
X Ray Crystallography ◽  
High Yields ◽  
Solid State Structures

Para-aminosubstituted nitrosoarenes react with Ru ( CO )( OEP ) or [ Co ( TPP )( THF )2] SbF 6 (OEP2- = 2,3,7,8,12,13,17,18-octaethylporphyrinato dianion, TPP2- = 5,10,15,20-tetraphenylporphyrinato dianion) to generate Ru ( OEP )( ONC 6 H 4 NMe 2)2 and [ Co ( TPP )( ONC 6 H 4 NR 2)2] SbF 6 ( R = Me , Et ), respectively, in fair to high yields. These N -bound nitrosoarene complexes have been characterized by spectroscopic methods. The complexes Ru ( OEP )( ONC 6 H 4 NMe 2)2 and [ Co ( TPP )( ONC 6 H 4 NMe 2)2] ClO 4 have also been characterized by single-crystal X-ray crystallography. Their structures represent the first reported solid-state structures of Ru and Co porphyrins containing C-nitroso ligands.

Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations

2018 ◽  
Vol 122 (17) ◽  
pp. 9339-9345 ◽  
Author(s):  
Lena V. Ivanova ◽  
Denan Wang ◽  
Sergey Lindeman ◽  
Maxim V. Ivanov ◽  
Rajendra Rathore
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Charge Delocalization ◽  
X Ray ◽  
X Ray Crystallography ◽  
Cation Radicals

scholarly journals Synthesis and molecular structures of monooxo aryl complexes of osmium(VI)

2001 ◽  
Vol 79 (5-6) ◽  
pp. 607-612 ◽  
Author(s):  
Man-Kit Lau ◽  
Joyce LC Chim ◽  
Wing-Tak Wong ◽  
Ian D Williams ◽  
Wa-Hung Leung
Keyword(s):  
Solid State ◽  
Molecular Structures ◽  
Cyclic Voltammograms ◽  
Apical Position ◽  
Space Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
Aryl Complexes ◽  
Oxo Ligand ◽  
Solid State Structures

Reaction of [OsO4] with C7H7MgBr (C7H7 = 2-methylphenyl) followed by column chromatography afforded the reported osmium tetraaryl [Os(C7H7)4] along with the oxo-osmium(VI) ([OsO(C7H7)4]) (1) (13%) and the dioxo-osmium(VI) ([OsO2(C7H7)2]) (2) (25%) complexes. Treatment of [OsO4] with C8H9MgBr (C8H9 = 2,5-dimethylphenyl) gave a mixture of [Os(C8H9)4] (3) (34%) and [OsO(C8H9)4] (4) (4%) while that with C8H9OMgBr (C8H9O = 4-methoxy-2-methylphenyl) afforded [OsO(C8H9O)4] (5) in 20% yield. Oxidation of 3 with 3-chloroperoxybenzoic acid afforded 4 in good yield. The solid-state structures of 1 and 4 have been established by X-ray crystallography. Crystals of 1 are tetragonal with a = 13.080(1) and c = 6.6506(5) Å, V = 1137.9(1) Å3, Z = 2, and space group of P4/n; while those of 4 are tetragonal with a = 13.593(2) and c = 7.377(2) Å, V = 1363.0(5) Å3, Z = 4, and space group of P4/n. The geometry around osmium in both complexes is square pyramidal with the oxo ligand occupying apical position. The Os—O and Os—C distances in 1 are 1.652(2) and 2.084(1) Å, respectively, while those in 4 are 1.688(7) and 2.088(4) Å, respectively. The cyclic voltammograms of the monooxo aryl osmium(VI) compounds show reversible Os(VI/V) couple at around –1.4 V vs. ferrocene/ferrocenium couple.Key words: osmium(VI), oxo aryl complexes.

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