Experimental and theoretical investigation of vibrational spectra of copper phthalocyanine: polarized single-crystal Raman spectra, isotope effect and DFT calculations

2009 ◽  
Vol 40 (12) ◽  
pp. 2080-2087 ◽  
Author(s):  
Tamara V. Basova ◽  
Vitaly G. Kiselev ◽  
Britt-Elfriede Schuster ◽  
Heiko Peisert ◽  
Thomas Chassé
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Isotope Effect ◽  
Raman Spectra ◽  
Theoretical Investigation ◽  
Vibrational Spectra ◽  
Copper Phthalocyanine

Raman and infrared spectral studies of polycrystalline thallium(I) halates, TIXO3

1977 ◽  
Vol 55 (18) ◽  
pp. 3218-3226 ◽  
Author(s):  
Arlen Viste ◽  
Donald E. Irish
Keyword(s):  
Single Crystal ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Spectral Studies ◽  
Active Mode ◽  
Piezoelectric Crystals ◽  
Infrared Spectral ◽  
Molecular Unit

Raman and infrared spectra have been recorded for polycrystalline samples of TIClO3, TIBrO3, and T1IO3 at room temperature. The vibrational spectra of these rhombohedral (R3m, C3v5) crystals are closely related to each other, and to single crystal Raman spectra of isomorphous RbClO3 and KBrO3 reported by others. Spectral assignments are made. The uni-molecular unit cell yields no correlation field splitting, but lack of a center of inversion leads to TO/LO splitting of each active mode in these uniaxial piezoelectric crystals. Relationships between the thallium(I) halates and the NaN3 and MXY3 perovskite structures are considered.

Syntheses, Structures and Vibrational Spectra of Some Dimethyl Sulfoxide Solvates of Bismuth(III) Bromide and Iodide

1998 ◽  
Vol 51 (4) ◽  
pp. 285 ◽  
Author(s):  
Graham A. Bowmaker ◽  
Jack M. Harrowfield ◽  
Peter C. Junk ◽  
Brian W. Skelton ◽  
Allan H. White
Keyword(s):  
Single Crystal ◽  
Dimethyl Sulfoxide ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Far Infrared ◽  
Infrared And Raman Spectra ◽  
X Ray

Room-temperature single-crystal X-ray studies are recorded for some dimethyl sulfoxide (dmso) solvates of bismuth(III) bromide and iodide. Colourless BiBr3.3dmso is triclinic, P-1, a 8·467(4), b 9·109(4), c 13·901(4) Å, α 76·34(4), β 76·95(4), γ 64·56(4)°, Z = 2; conventional R on |F| was 0·050 for No 2306 independent ‘observed’ (I > 3σ(I)) reflections. The complex is mononuclear with a quasi-octahedral fac-bismuth environment, [(dmso-O)3BiBr3], isomorphous with the previously determined chloride. Orange BiI3-2dmso is triclinic, P-1, a 12·558(2), b 8·962(2), c 8·342(1) Å, α 61·85(1), β 78·27(1), γ 76·89(2)°, Z = 2 f.u., R 0·048 for No 1953. The complex is binuclear, a pair of iodide atoms bridging the two bismuth atoms, [(dmso-O)2I2Bi(µ-I)2BiI2(O-dmso)2]; the two O-dmso ligands about each six-coordinate bismuth lie trans. Red BiI3.2 ⅔ dmso is triclinic, P-1, a 16·435(6), b 14·926(2), c 12·396(3) Å, α 74·89(2), β 73·24(2), γ 79·18(2)°, Z = 6, R 0·059 for No 5858. The complex is [Bi(O-dmso)8] [Bi2I9], the eight-coordinate metal environment of the cation being, unusually, dodecahedral; in the anion a pair of quasi-octahedral six-coordinate bismuth atoms are bridged by three iodides, [I3Bi(µ-I)3BiI3]3-. Bands in the far-infrared and Raman spectra due to the v(BiX) modes are assigned and discussed in relation to the structures of the complexes. The assignment of the v(BiO) modes is discussed.

Combined structural and theoretical investigation on differently substituted bispidine ligands: predicting the properties of their corresponding coordination polymers

2020 ◽  
Vol 49 (18) ◽  
pp. 5965-5973 ◽  
Author(s):  
Martina Lippi ◽  
Josefina Caputo ◽  
Antonino Famulari ◽  
Alessandro Sacchetti ◽  
Carlo Castellano ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Theoretical Investigation ◽  
Coordination Polymers ◽  
Dynamic Properties ◽  
X Ray Diffraction ◽  
X Ray

Pyridine-based bispidine ligands L1–L7 have been studied by single crystal X-ray diffraction and solid-state DFT calculations in an attempt to predict the dynamic properties of their corresponding Mn(ii) coordination polymers.

OnemoreCompound Containing the CBN4- Ion – Synthesis, Single-crystal Structure and Vibrational Spectra of Ca15(CBN)6(C2)2F2

2010 ◽  
Vol 65 (12) ◽  
pp. 1409-1415 ◽  
Author(s):  
Olaf Reckeweg ◽  
Armin Schulz ◽  
Francis J. Di Salvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Title Compound ◽  
Cell Parameter ◽  
Single Crystal Structure ◽  
Space Group ◽  
Ir And Raman

Single crystals of Ca15(CBN)6(C2)2F2 were obtained by the reaction of graphite, hexagonal BN and CaF2 with an excess of distilled Ca metal in silica-jacketed Ta ampoules at 1300 K. The title compound is transparent red and crystallizes isopointal to Ca15(CBN)6(C2)2O adopting the cubic space group Ia 3̄d (no. 230, Z = 8) with the cell parameter a = 1653.6(4) pm. Its vibrational spectra are compared with IR and Raman data of similar compounds from the literature and with the newly measured Raman spectra of Ca5(BC2)(C2)Cl3 and Ca9(BC2)2Cl8.

Rubidium- und Caesium-Oxoantimonate(V) mit Kanalstrukturen. Synthesen, Kristallstrukturen und Schwingungsspektren / Rubidium and Caesium Oxoantim onates(V) with Channel Structures. Syntheses, Crystal Structures and Vibrational Spectra

2001 ◽  
Vol 56 (2) ◽  
pp. 169-178 ◽  
Author(s):  
Christian Hirschle ◽  
Jürgen Rosstauscher ◽  
Franziska Emmerling ◽  
Caroline Röhr
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Three Dimensional ◽  
Channel Structures ◽  
Channel Systems

The oxoantimonates(V) Cs2Sb4O11 (monoclinic, C2/m, a=1964.5(5), b=762.8(2), c=730.2(2) pm, β=96.276(5)°, Z=4) and A3Sb5014 (A=Rb/Cs; orthorhombic, Pbam, a=718.81 (9)/ 743.37(13), b=2447.8(2)/2625.1(5), c=733.1(2)/739.6(3) pm, Z=4) were synthesized from Sb205 and the peroxides AO2 (A=Rb, Cs). Their crystal structures were determined on the basis of single crystal diffractometer data. The structures are composed of three-dimensional nets of [SbO6 ]octahedra connected via common corners and edges, with the A cations incorporated in the resulting channel systems. The Raman spectra of the compounds are discussed in relation with the different type of oxide connectivites in the oxoantimonate anions.

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