Molecular geometry of (E)- and (Z)-9-(β-Styryl)anthracenes

1984 ◽  
Vol 37 (11) ◽  
pp. 2215 ◽  
Author(s):  
H Becker ◽  
VA Patrick ◽  
AH White
Keyword(s):  
Fine Structure ◽  
Double Bond ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Molecular Geometry ◽  
Diels Alder ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Limited Mobility

The molecular structures of (Z)-9-(8-styryl)anthracene, C22H16,(I),(E)-9-(P-styryl)anthracene, (2), and the photo-Diels-Alder dimer of 9-phenylethynylanthracene, C44H28, (3), containing a (Z)-9- (β-styryl) anthracene moiety of limited mobility have been determined by X-ray diffraction. Crystals of (1) are monoclinic, P21/c, a 5.507(4), b 13.050(7), c 21.425(10)�, β 95.73(5)�, Z 4; R was 0.047 for No 1604 independent 'observed' reflections. Crystals of (2) are monoclinic, P21/n, a 11.77(1), b 24.35(2), c 5.503(5) �, β 107.38(7)�, Z 4; R 0.050 for No 1100. Crystals of (3) are monoclinic, P21/c, a 10.719(7), b 18.627(8), c 15.509(8) �, β 101.10(5)�, Z 4; R 0.070 for No 1055. Increase in angle between the plane of the anthracene and the plane of the ethylenic double bond (78.4, 65.5, 81.9� respectively) is reflected in the electronic absorption spectra by an enhancement of the fine structure typical of the anthracene chromophore.

Substituent Effects and Structure in Substituted Dibenzonaphthyrones

1985 ◽  
Vol 38 (1) ◽  
pp. 97
Author(s):  
H Becker ◽  
CL Raston ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Double Bond ◽  
Substituent Effects ◽  
Molecular Geometry ◽  
Molecular Structures ◽  
The Other ◽  
Carbonyl Groups ◽  
X Ray Diffraction ◽  
Aromatic Rings ◽  
X Ray ◽  
Crystal And Molecular Structures

The crystal and molecular structures of [1]benzopyrano[4,3- c][1]benzopyran-5,11-done (dibenzo-naphthyrone) and three of its symmetrically tetrasubstituted derivatives have been determined by single-crystal X-ray diffraction methods. Only the tetra-t-butyl-substituted dibenzonaphthyrone was found to deviate significantly from planarity by having the two carbonyl groups folded and 'syn'-oriented relative to the plane of the connecting ethylene double bond. The dihedral angle between the two aromatic rings was found to be 25. The molecular geometry of all the other dibenzo-naphthyrones in their crystalline states is characterized by planarity, and their structures are centrosymmetric.

Spectroscopic and X-Ray Investigation of Cobalt(III) Complexes with 2-Oximinocarboxylic Acids

1993 ◽  
Vol 48 (4) ◽  
pp. 409-417 ◽  
Author(s):  
Rostislav D. Lampeka ◽  
Zamira D. Uzakbergenova ◽  
Victor V. Skopenko
Keyword(s):  
Electronic Absorption Spectra ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
Octahedral Structure ◽  
Space Group ◽  
X Ray ◽  
H Nmr ◽  
Nmr Data ◽  
R Factors

Mixed complexes of Co(III) with 2-oximinopropionic (H2A) or 2-oximino-3-phenylpropionic (H2B) acid and different amine (imidazole, benzimidazole, pyridine, β-picoline, γ-picoline) are reported. Characterization of the complexes was based upon elemental analysis, conductivity and JR, 1H NMR, and electronic absorption spectra, and X-ray diffraction analysis. The organic ligands behave as O,N donors via the carboxyl oxygen and the oxime nitrogen atoms. A trans-octahedral structure has been assigned to the bis(2-oximinocarboxylato)bis(amine)cobalt(III) on the basis of 1H NMR data.The crystal and molecular structures of the complexes trans-[bis(2-oximinopropionato)bis-(imidazole)]- (I) and trans-[bis(2-oximinopropionato)bis(pyridine)]cobalt(III) (II) were determined. I crystallizes in space group P2/n with a = 14.1 67(2), b = 8.774(1), c = 14.785(2) Å,β = 113.37(1)°, Z = 4, Dcalc = 1.568 g · cm-3. II crystallizes in space group P1̄ with a = 9.122(2), b = 10.038(2), c = 11.759(2) Å, α = 69.95(1)°, β = 67.47(2)°, γ = 69.49(2)°, Ζ = 2, Dcalc = 1.547 g cm-3. The structures were refined to unweighted R factors of 0.036 and 0.028, respectively. The coordination sphere around Co is pseudo-octahedral with the 2-oximinopropionato ligands occupying four equatorial positions, and the amines in axial positions.

Diels-Alder additions of dimethyl acetylenedicarboxylate to sterically hindered cyclohexa-2,4-dienones. Formation and X-ray structure analysis of stereoisomeric bicyclo[2.2.2]octadienones

1983 ◽  
Vol 36 (7) ◽  
pp. 1361 ◽  
Author(s):  
H Becker ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Structure Analysis ◽  
Electronic Absorption ◽  
Spectral Properties ◽  
Diels Alder ◽  
Dimethyl Acetylenedicarboxylate ◽  
X Ray Diffraction ◽  
X Ray ◽  
Sterically Hindered

The Diels-Alder addition of dimethyl acetylenedicarboxylate to sterically hindered 2,4-cyclohexadienones (spiro-quinol ethers) gives rise to stereoisomeric bicyclo[2.2.2]octadienones. The structures of three of these have been elucidated by single-crystal X-ray diffraction methods and their 1H n.m.r. and electronic absorption spectral properties are reported.

Molecular Topology of Linked Anthracenes: X-Ray Structure Analyses of Alkyl Di-9-anthryl-glycolates, 9-Anthryl 9-Anthrylmethyl Ethers and Their Photoisomers

1989 ◽  
Vol 42 (11) ◽  
pp. 1869 ◽  
Author(s):  
HD Becker ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Alder Reaction ◽  
Diels Alder ◽  
Molecular Structures ◽  
Molecular Topology ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diels Alder Reaction ◽  
Photochemical Isomerization ◽  
Spatial Demand

The molecular structures of ethyl di-9-anthrylglycolate (1) and methyl di-9-anthrylglycolate (2), as well as those of three isomerization products of (2), have been established by single-crystal X-ray diffraction studies. In both (1) and (2), the anthracenemoieties are characterized by marked deviations from planarity. The stereospecific course of the thermal and photochemical isomerization of (2) by Diels -Alder reaction is suggested to be governed by the spatial demand of the alkoxycarbonyl group. Base-catalysed isomerization of (2) by migration of 9-anthryl from carbon to oxygen is associated with steric relief.

Bis/tris[octakis(hexylthio)phthalocyaninato] europium(III) complexes: structure, spectroscopic, and electrochemical properties

2013 ◽  
Vol 17 (08n09) ◽  
pp. 673-681 ◽  
Author(s):  
Chunhua Huang ◽  
Yi Zhang ◽  
Junshan Sun ◽  
Yongzhong Bian ◽  
Dennis P. Arnold
Keyword(s):  
Cyclic Voltammetry ◽  
Ir Spectroscopy ◽  
Diffraction Analysis ◽  
Electrochemical Properties ◽  
Electronic Absorption ◽  
Elemental Analysis ◽  
Molecular Structures ◽  
Spectroscopic Methods ◽  
X Ray Diffraction ◽  
X Ray

Bis/tris(phthalocyaninato) europium double- and triple-decker complexes Eu [ Pc (β- SC 6 H 13)8]2 (1) and Eu 2[ Pc (β- SC 6 H 13)8]3 (2) [ Pc (β- SC 6 H 13)8 = 2, 3, 9, 10, 16, 17, 23, 24-octakis(hexylthio)phthalocyaninate] have been synthesized and characterized by a series of spectroscopic methods including mass, NMR, electronic absorption and IR spectroscopy in addition to elemental analysis. Their molecular structures have been determined by single crystal X-ray diffraction analysis and electrochemical properties studied by cyclic voltammetry.

scholarly journals Structural and Spectroscopic Properties of Two New Isostructural Complexes of Lapacholate with Cobalt and Copper

2012 ◽  
Vol 2012 ◽  
pp. 1-6 ◽  
Author(s):  
R. A. Farfán ◽  
J. A. Espíndola ◽  
M. I. Gomez ◽  
M. C. L. de Jiménez ◽  
M. A. Martínez ◽  
...  
Keyword(s):  
Electronic Absorption Spectra ◽  
Spectroscopic Properties ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
Phenol Oxygen ◽  
Oxygen Atoms

The molecular structures of two isostructural complexes of lapacholate (Lap) anion and dimethylformamide (DMF), M(Lap)2(DMF)2 with M: Co Cu, were determined by X-ray diffraction methods. The substances crystallize in the triclinic space group P1¯ with one molecule per unit cell and cell constants a=7.7591(3), b=10.3560(3), c=11.2224(4) Å, α=95.110(2), β=94.310(2), and γ=107.704(2)° for the Co complex and a=7.9308(2), b=10.0033(4), c=10.7508(4), α=97.387(2), β=93.621(2), and γ=103.980(2)° for the Cu complex. The structures were solved from 2933 (Co) and 2888 (Cu) reflections with I>2σ (I) and refined by full matrix least squares to agreement R1-factors of 0.041 (Co) and 0.033 (Cu). The metal M(II) ion is sited on a crystallographic inversion center in a MO6 distorted octahedral environment. This ion is coordinated equatorially to two lapacholate anions through their adjacent carbonyl and phenol oxygen atoms [M–O bond distances of 2.134(1) and 2.008(1) Å (Co) and 2.301(1) and 1.914(1) Å (Cu)] and axially to two DMF molecules through oxygen atoms [M–O bond lengths of 2.143(1) Å (Co) and 2.069(1) Å (Cu)]. The solid state IR transmittance and solution electronic absorption spectra of both Co and Cu compounds are also reported and compared to each other and to the corresponding spectra of other members of the lapacholate metal family of complexes.

Polyamine ligands. III. Five-coordinate complexes with the quinquedentate N,N,N'-Tris[2-(2'-pyridyl)ethylethylenediamine

1971 ◽  
Vol 24 (3) ◽  
pp. 501 ◽  
Author(s):  
AT Phillip ◽  
W Mazurek ◽  
AT Casey
Keyword(s):  
Magnetic Susceptibility ◽  
Diffraction Analysis ◽  
Electronic Absorption ◽  
Metal Ion ◽  
Electronic Absorption Spectra ◽  
Ligand Field ◽  
Field Calculation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Free Amine

The quinquedentate ligand, N,N,N?-tris[2-(2?- pyridyl)ethyl]ethylenediamine (tpen), has been synthesized from ethylenediamine and 2-vinylpyridine. The free amine tpen is thermally unstable, but readily forms chemically stable metal complexes of the composition [M(tpen)](ClO4)2 (M = Cu, Ni, Zn) and [Co(tpen)O2Co(tpen)]- (ClO4)4. In each of these compounds, the amine tpen is bonded to the metal ion through all five of its nitrogen atoms, as indicated by infrared and electronic absorption spectra and magnetic susceptibility measurements. The compound [Ni(tpen)](ClO4)2 shows four d-d transitions whose energies correspond closely to the values predicted from a ligand field calculation for a square pyramidal NiN5 chromophore. This structure has been confirmed by X-ray diffraction analysis. These complexes of tpen are the first reported quinquedentate pentaamine chelate structures of copper(II), nickel(II), and zinc(II).

Triclinic conformational polymorph of N,N,N′,N′-tetrakis(2-cyanoethyl)-1,2-ethylenediamine (TCED)

2018 ◽  
Vol 73 (5) ◽  
pp. 305-309
Author(s):  
Bartłomiej Bereska ◽  
Krystyna Czaja ◽  
Błażej Dziuk ◽  
Bartosz Zarychta ◽  
Krzysztof Ejsmont ◽  
...  
Keyword(s):  
Density Functional ◽  
Crystalline State ◽  
Polymeric Materials ◽  
Molecular Geometry ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Crystal And Molecular Structures ◽  
Homologous Compounds

AbstractThe crystal and molecular structures of two polymorphs of N,N,N′,N′-tetrakis(2-cyanoethyl)-1,2-ethylenediamine have been characterized by X-ray diffraction along with density functional theory (DFT) studies. The molecules differ from each other by conformation. N,N,N′,N′-tetrakis(2-cyanoethyl)-1,2-ethylenediamine has been synthesized by cyanoethylation of ethylenediamine. Cyanoethylation of vicinal diamines is important for the synthesis of hyperbranched polymeric materials applied as catalysts, surfactants and encapsulating agents in drug delivery systems. The molecular geometry of N,N,N′,N′-tetracyanoethyl-1,2-ethylenediamine is similar to that of homologous compounds. DFT calculations were performed to analyze the differences in the molecular geometry of the studied compounds in a crystalline state and for an isolated molecule.

Crystal structure determination of the conformation of two bicyclo[3.3.1]nonan-ones

1985 ◽  
Vol 63 (6) ◽  
pp. 1166-1169 ◽  
Author(s):  
John F. Richardson ◽  
Ted S. Sorensen
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Molecular Structures ◽  
Boat Conformation ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Final Agreement

The molecular structures of exo-7-methylbicyclo[3.3.1]nonan-3-one, 3, and the endo-7-methyl isomer, 4, have been determined using X-ray-diffraction techniques. Compound 3 crystallizes in the space group [Formula: see text] with a = 15.115(1), c = 7.677(2) Å, and Z = 8 while 4 crystallizes in the space group P21 with a = 6.446(1), b = 7.831(1), c = 8.414(2) Å, β = 94.42(2)°, and Z = 2. The structures were solved by direct methods and refined to final agreement factors of R = 0.041 and R = 0.034 for 3 and 4 respectively. Compound 3 exists in a chair–chair conformation and there is no significant flattening of the chair rings. However, in 4, the non-ketone ring is forced into a boat conformation. These results are significant in interpreting what conformations may be present in the related sp2-hybridized carbocations.

Strukturuntersuchungen an Diaryldichalkogeniden: Die Molekülstrukturen von [2,4,6-(CF3)3C6H2S]2,[2,4,6-Me3C6H2Te]2 und [2-Me2N-4,6-(CF3)2C6H2Te]2 / Structural Investigations of Diaryl Dichalcogenides: The Molecular Structures of [2,4,6-(CF3)3C6H2S]2, [2,4,6-Me3C6H2Te]2 and [2-Me2N-4,6-(CF3)2C6H2Te]2

1992 ◽  
Vol 47 (3) ◽  
pp. 305-309 ◽  
Author(s):  
Anja Edelmann ◽  
Sally Brooker ◽  
Norbert Bertel ◽  
Mathias Noltemeyer ◽  
Herbert W. Roesky ◽  
...  
Keyword(s):  
Molecular Structures ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Structural Investigations ◽  
Space Group ◽  
X Ray

Abstract The Molecular Structures of [2,4,6-(CF3)3C6H2S]2 (1) [2,4,6-Me3C6H2Te]2 and [2-Me2N-4,6-(CF3)2C6H2Te]2 (3) have been determined by X-ray diffraction. Crystal data: 1: orthorhombic, space group P212121, Z = 4, a = 822.3(2), b = 1029.2(2), c = 2526.6(5) pm (2343 observed independent reflexions, R = 0.042); 2: orthorhombic, space group Iba 2, Z = 8, a = 1546.5(2), b = 1578.4(2), c = 1483.9(1) pm (2051 observed independent reflexions, R = 0.030); 3: monoclinic, space group P 21/c, Z = 4, a = 1118.7(1), b = 1536.5(2), c = 1492.6(2) pm, β = 98.97(1)° (3033 observed independent reflexions, R = 0.025).

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