Radical non-radical states of the [Ru(PIQ)] core in complexes (PIQ = 9,10-phenanthreneiminoquinone)

2016 ◽  
Vol 45 (19) ◽  
pp. 8236-8247 ◽  
Author(s):  
Sachinath Bera ◽  
Suvendu Maity ◽  
Thomas Weyhermüller ◽  
Prasanta Ghosh
Keyword(s):  
Cyclic Voltammetry ◽  
Dft Calculations ◽  
Single Crystal ◽  
Electronic States ◽  
Epr Spectra ◽  
X Ray ◽  
Structure Determinations

The electronic states of types [RuII(PIQ˙−)], [RuIII(PIQ˙−)], [RuIII2(PIQ˙−)2], [RuIII2(PIQ˙−)(PIQ)] and [RuIII(PIQ)] (PIQ = 9,10-phenanthreneiminoquinone) were substantiated by the single crystal X-ray structure determinations, EPR spectra, cyclic voltammetry, DFT calculations and compared with those of 9,10-phenanthrenequinone (PQ) analogues.

Comparative Structural Studies on Three-Coordinate Copper(I) Halide Complexes With Tertiary Phosphines. Crystal Structures of [(PPh2Mes)CuX]2 and [(PPhMes2)CuX]2 (Mes = Mesityl X = Cl, Br, I)

1992 ◽  
Vol 45 (7) ◽  
pp. 1155 ◽  
Author(s):  
GA Bowmaker ◽  
D Camp ◽  
RD Hart ◽  
PC Healy ◽  
BW Skelton ◽  
...  
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Copper Atom ◽  
Structural Studies ◽  
Coordination Environment ◽  
X Ray ◽  
Tertiary Phosphines ◽  
Structure Determinations ◽  
Halide Complexes ◽  
The Subject

The 1 : 1 complexes of the substituted triphenylphosphine ligands mesityldiphenylphosphine and dimesitylphenylphosphine with copper(1) chloride, bromide and iodide have been the subject of single-crystal X-ray structure determinations at 295 K. All six complexes crystallize as air-stable dimeric molecules, [(PPh2Mes)CuX]2 and [ (PPhMes2)CUX]2 with each copper atom in a distorted trigonal PCuX2. coordination environment. Crystals of [(PPh2Mes)CuCl]2 (1) are monoclinic, P21/n, a 9.961(3), b 18.687(6), c 11.009(7) Ǻ, β 114.63(4)°; R was 0.049 for 2450 'observed' reflections. [(PPh2Mes)CuBrI2 (2) is monoclinic, P21/n, a 9.939(2), b 18.832(6), c 11.238(6) Ǻ, β 115.36(3)°; R was 0.046 for 1803 'observed' reflections. [(PPh2Mes)CuI]2.4/3 C6H6 (3) is rhornbohedral, R3, a 36.877(8), c 9.047(5) A; R was 0.039 for 2537 'observed' reflections. Crystals of [(PPhMes2)CuCl]2.2MeCN (4) are triclinic, Pi, a 15.783(7), b 9.570(4), c 8.914(4) Ǻ, α 72.43(3), β 76.37(3), γ 74.03(3)°; R was 0.045 for 3341 'observed' reflections. [(PPhMes2)CuBr]2.3C6H6 (5) is monoclinic, C2/c, a 9.694(6), b 30.15(2), c 20.66(2) Ǻ, β 98.00(7)°; R was 0.047 for 2117 'observed' reflections. [(PPhMes2)CuI]2.2MeCN (6) is orthorhombic, PP1nb, a 11.694(8), b 14.77(1), c 29.76(3) Ǻ; R was 0.049 for 3447 'observed' reflections. Cu-P bond lengths are: 2.196(2) A (1); 2.198(3) Ǻ (2); 2.222(5) and 2.226(5) Ǻ (3); 2.202(1) Ǻ (4); 2.197(3) A (5); 2.201(4) and 2.264(5) Ǻ (6). The geometries of the LCuX2 and CuX2Cu units are compared with data reported for other monomeric and dimeric compounds for both phosphorus- and nitrogen-based ligands L.

Approaches to the Synthesis of Lincosamine, a Derived Portion of the Antibiotic Lincomycin

1990 ◽  
Vol 43 (10) ◽  
pp. 1657 ◽  
Author(s):  
LM Engelhardt ◽  
BW Skelton ◽  
RV Stick ◽  
DMG Tilbrook ◽  
AH White
Keyword(s):  
Nitrogen Atom ◽  
Single Crystal ◽  
Structure Elucidation ◽  
X Ray ◽  
Structure Determinations

A variety of approaches towards the synthesis of lincosamine, a derived portion of the antibiotic lincomycin , are reported. Initial approaches involved the intramolecular delivery of a nitrogen atom ( trichloroacetimidate , trichloroacetylcarbamate , carbamate, 2-amino-2- phenylacetate ) attached to O4 onto C6 of a 6,7-anhydrooctoside. Later approaches, albeit more direct but again largely unsuccessful, involved the Sharpless titanium(IV)-mediated nucleophilic opening of a suitable 6,7-anhydrooctose, and the Sharpless oxyamination and the aziridination of suitable octenoses . As an aid to the structure elucidation of several compounds encountered in this work, single-crystal X-ray structure determinations are reported for methyl 6,7-anhydro-2,3-di-O-benzyl-8-deoxy-α-D-threo-D-galacto-octopyranoside , methyl 6,7-anhydro-2,3-di-O-benzyl-8-deoxy-α-D-threo-D-gluco-octopyranoside and 7-azido-7-deoxy-1,2:3,4-di-O-isopropylidene-β-L-erythro-Dgalacto-octose.

Sythesis, single crystal X-ray analysis, and DFT calculations of te rt-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate

2021 ◽  
pp. 1-9
Author(s):  
Zhi song Yang ◽  
Xiangzhi Cai ◽  
Junjiang Chen ◽  
Yuan Shi ◽  
Pengyue Huang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
X Ray

Notizen: Einkristall-Strukturdaten einiger Fluoride und Cyanide A2IBIMIIIX6 der Elpasolithfamilie / Single Crystal Structural Data of Some Fluorides and Cyanides A2IBIMIIIX6 of the Elpasolite Family

1975 ◽  
Vol 30 (5-6) ◽  
pp. 462-464 ◽  
Author(s):  
R. Haegele ◽  
W. Verscharen ◽  
D. Babel
Keyword(s):  
Single Crystal ◽  
Structural Data ◽  
Space Group ◽  
X Ray ◽  
Lattice Constants ◽  
Structure Determinations ◽  
Crystal Structural Data ◽  
Crystal Structural

The parameters of complete X-ray structure determinations are given for the fluoridesRb2NaFeF6 and Rb2KFeF6 (cubic), Cs2NaCrF6 and Cs2NaFeF6 (hexagonal-rhom-bohedral) and Cs2LiGaF6 (hexagonal). Space group and lattice constants of the monoclinic cyanides Cs2BFe(CN)6 (B = Na, K, Rb) are reported as well.

On the Reaction of ortho-Diphenoquinone Valence Isomers with Primary and Secondary Amines. X-Ray Structure Analysis of a 2,3-Dihydro-1H-azepinone and its Photochemical and Oxidative Conversion Products

1979 ◽  
Vol 32 (9) ◽  
pp. 1931 ◽  
Author(s):  
H Becker ◽  
K Gustafsson ◽  
CL Raston ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Secondary Amines ◽  
Reaction Products ◽  
Oxidative Conversion ◽  
X Ray Diffraction ◽  
X Ray ◽  
Primary And Secondary Amines ◽  
Diffraction Structure ◽  
Structure Determinations ◽  
Photochemical Isomerization

Single-crystal X-ray diffraction structure determinations are reported for three reaction products and photoisomers formed from reactions between an o-diphenoquinone valence isomer and primary and secondary amines, namely: 3,5-di-t-butyl-7-(3,5-di-t-butyl-2-hydroxyphenyl)-1-methyl-2,3-dihydro-1H-azepin-2-one (8; R1 = R2 = But, R3 = Me), its photochemical isomerization product 4,6-di-t-butyl-1-(3,5-di-t-butyl-2-hydroxyphenyl)-2-methyl-2-azabicyclo[3,2,0]hept-6-en-3-one (9; R1 = R2 = But, R3 = Me) and 4',5,7-tri-t-butyl-3'-(2,2-dimethylpropionyl)-1'-methylspiro[benzofuran-3(2H)-2'- pyrrolidinel-2,5'-dione (12; R1 = R2 = But, R3 = Me).

The Conformation of Some 1,6-Disulfide-Bridged D-Hexopyranoses

2005 ◽  
Vol 58 (3) ◽  
pp. 199 ◽  
Author(s):  
Ethan D. Goddard-Borger ◽  
Brian W. Skelton ◽  
Robert V. Stick ◽  
Allan H. White
Keyword(s):  
Nmr Spectroscopy ◽  
Single Crystal ◽  
1H Nmr ◽  
1H Nmr Spectroscopy ◽  
Similar Investigation ◽  
X Ray ◽  
X Ray Crystallography ◽  
Structure Determinations ◽  
Derivatives Of

The use of 1H NMR spectroscopy, in tandem with X-ray crystallography, has cast light on the conformation of the 1,6-disulfide-bridged derivatives of d-gluco-, d-manno-, d-allo-, d-galacto-, and d-talo-pyranose. A similar investigation was performed on the thiosulfinate derived from the d-gluco disulfide. Single-crystal X-ray structure determinations are reported for (1S,5S,6S,7S,8R)-6,7,8-tribenzoyloxy-9-oxa-2,3-dithiabicyclo[3.3.1]nonane, (1S,5S,6S,7R,8R)-6,7,8-tribenzoyloxy-9-oxa-2,3-dithiabicyclo[3.3.1]nonane, and (1S,2S,5S,6S,7S,8R)-6,7,8-triacetoxy-9-oxa-2,3-dithiabicyclo[3.3.1]nonane 2-oxide.

Anagostic Interactions in Alkyl-Fluorenyl-Substituted N‐Heterocyclic Carbene Complexes of Palladium(II)

2020 ◽  
Vol 73 (6) ◽  
pp. 579
Author(s):  
Hamzé Almallah ◽  
Eric Brenner ◽  
Dominique Matt ◽  
Mohamad Jahjah ◽  
Akram Hijazi ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Spectroscopic Methods ◽  
Palladium Atom ◽  
Ring Plane ◽  
Carbene Complexes ◽  
X Ray ◽  
Methylene Groups ◽  
Coordination Plane

Two imidazolylidene (Im) complexes of the general formula trans-[PdX2(Im)(pyridine)] (X=Cl (2), Br (3)), in which the N-heterocyclic carbene ligand has one of its nitrogen atoms substituted by a bulky 9-propyl-9-fluorenyl group (PrF), have been prepared and fully characterised by spectroscopic methods and single-crystal X-ray structure analyses. In the solid state, the Im ring plane and the coordination plane of each complex are nearly orthogonal, thereby minimising the steric interactions between the N-substituents and the halide atoms. In both structures two methylenic C–H bonds sit near the dz2 axis point to the palladium atom, resulting in CH⋯Pd separations of 2.58/2.95Å in 2 and 2.74/2.74Å in 3. NMR measurements and DFT calculations indicate that these methylene groups are involved in anagostic CH⋯M interactions but not in significant H⋯X bonding.

Crystal structures of some eriostyl/nitrobenzoate derivatives

1980 ◽  
Vol 33 (2) ◽  
pp. 313 ◽  
Author(s):  
PR Jefferies ◽  
BW Skelton ◽  
B Walter ◽  
AH White
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Single Crystal ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Determinations

Following the suggestion made earlier, on the basis of solution spectroscopy, that a number of eriostyl/nitrobenzoate compounds form charge-transfer self-complexes, a number of these have been investigated structurally by single-crystal X-ray diffraction methods in order to ascertain the presence or otherwise of such interactions in the solid state. The substances thus studied were eriostyl 3,5-dinitrobenzoate (1), eriostyl p-nitrobenzoate (2), tetrahydroeriostyl 3,5-dinitrobenzoate (3), and eriostemyl 3,5-dinitrobenzoate (4);* structure determinations in all cases, although displaying the presence of strong charge-transfer interactions from the two moieties of each molecule, show that the interactions in the solid state are intermolecular in nature.

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