MP28



Code: MP28 Time Slot/Poster Number: 030 Session: Inorganic/Organic/Organometallic compounds

Micro-Raman Analysis on the Association Equilibrium in LiOCl4 Droplet
Yun-Hong Zhang
Beijing Inst technol, Beijing, China

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Summary
Here we use micro-Raman technique to study the complex associations that occur in supersaturated solutions in single LiClO4 droplets deposited on a quartz substrate. The diameter of the deposited droplets is from 5 to 20 microns, and the mass is on the order of nanogram level. The concentration of solute within the droplet is controlled accurately by adjusting the RH of the surroundings. In situ Raman spectra of single LiClO4 droplets with high signal-to-noise (S/N) ratio are acquired over a wide range of RH. The overall association constant was determined about 0.08.

Code: MP28 Time Slot/Poster Number: 031 Session: Inorganic/Organic/Organometallic compounds

Superionic Phase Transition in KHSO4
Diptikanta Swain
Jawaharlal Nehru Centre for Advanced Scientific Re, Bangalore, Karnataka, India

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Summary
Temperature dependent Raman spectroscopic studies on KHSO4 single crystal were carried out in the temperature range 298-493K. A Phase transition around 473K was observed. The spectral data are used for describing the nature of structural disorder across the transition leading to superionic phase transition in KHSO4.

Code: MP28 Time Slot/Poster Number: 032 Session: Inorganic/Organic/Organometallic compounds

Quantum Chemistry ab initio Calculation Study of Structure and Raman Spectra of Aluminosilicates
Jinglin You; Yuanyuan Wang
Shanghai University, Shanghai, China

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Summary
Ternary aluminosilicates are more complicated in micro-structure and identification than binary silicates. The vibrational wavenumber of NBO symmetric stretching of Si-O tetrahedron can be dramatically influenced by adjacent Al-O polyhedrons in the wavenumber range from 800 to 1250 cm-1. Adjacent Al-O tetrahedron can make the vibrational wavenumber of NBO symmetric stretching of neighboring Si-O tetrahedron shift blue while adjacent Al-O hexagon making this band red-shifted. This correlation reveals significantly the detail of Al coordination due to higher Raman Optical Activity (ROA) of NBO symmetric stretching vibration of SiOT.

Code: MP28 Time Slot/Poster Number: 033 Session: Inorganic/Organic/Organometallic compounds

Raman And SEM Characterization Of Sol-Gel Derived Nanofibers Of Tungsten Oxide
Alessandro Cremonesi1; Danilo Bersani2; Pier Paolo Lottici2; Gianluca Calestani1
1Chemistry Department, University, Parma, Italy; 2Physics Department, University, Parma, Italy

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Summary
Nanostructured tungsten oxide is a promising candidate for gas sensors and electrochromic devices. WO3 thin films have been synthesized through a modified sol-gel route. The transition from an amorphous structure to interconnected fibers of monoclinic structure is followed by micro-Raman and SEM analysis.

Code: MP28 Time Slot/Poster Number: 034 Session: Inorganic/Organic/Organometallic compounds

Structure and Chemical Bonds in Black Ti(C,N,O) Thin Films
Maria Del Carmen Marco De Lucas1; Jean-Marie Chappé2; Luis Cunha2; Casilda Moura2; J. F. Pierson3; Luc Imhoff1; Valerie Potin1; Sylvie Bourgeois1; Filipe Vaz2
1ICB - Université de Bourgogne, Dijon, France; 2Universidade do Minho, Guimarães, Portugal; 3Ecole des Mines, Nancy, France

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Summary
We report the study by micro-Raman spectroscopy of Ti(C,N,O) thin films fabricated by direct current reactive magnetron sputtering of a titanium target, while acetylene and a mixture of oxygen and nitrogen were injected. The (O2+N2) partial pressure was varied to modify the composition of the films. The Raman carbon bands were the key point for understanding the role of carbon within the films. The growth of an amorphous carbon network makes it possible to propose a structural model for explaining the evolution of the optical properties of the films as a function of the deposition conditions.

Code: MP28 Time Slot/Poster Number: 035 Session: Inorganic/Organic/Organometallic compounds

Structural Changes in Two-Dimensional Quantum Magnet CuF2(H2O)2(pyz) Under Pressure: Raman Study
Iwona Olejniczak1; Jacek Wolak1; Boleslaw Barszcz1; John A. Schlueter2; Jamie L. Manson3
1Institute of Molecular Physics, Polish Academy of, Poznań, POLAND; 2Argonne National Laboratory, Argonne, Illinois 60439; 3Eastern Washington University, Cheney, Washington 99004

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Summary
Preliminary measurements of the pressure dependence of magnetization together with the structural parameters display a transition from 2D to 1D magnetization at about 0.8 GPa related to a pressure-induced switch of the Jahn-Teller axis. This structural modification is connected with the transition to a higher symmetry phase at about 0.8 Gpa. Under the influence of the applied pressure up to 4GPa the Raman spectra changed significantly. Among others it applies to the lines reflecting intramolecular vibrations of CuF2O2N2 octahedra which monitor the structure of the network in which they are bonded.

Code: MP28 Time Slot/Poster Number: 036 Session: Inorganic/Organic/Organometallic compounds

Raman Scattering At Phase Separation In Semiconductor Manganite – Multiferroic Eu0.8Ce0.2Mn2O5
Sergey Lushnikov1; Evgenii Golovenchits1; Viktoriya Sanina1; Severian Gvasaliya3; Ram Katiyar2; Alex Savvinov2
1Ioffe Physical Technical Institute RAS, St.-Petersburg, Russian Federation; 2University of Puerto Rico, San Juan, USA; 3LNS ETHZ & Paul Scherrer Institut, Villigen PSI, Switzerland

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Summary
Single crystals of diluted multiferroics semiconductors that exhibit a giant permittivity above 185 K have been studied by Raman scattering. A strong coupling between magnetic and polar states in these crystals at room temperature is achieved due to the participation of charge carriers in formation of both the magnetic and ferroelectric long-range orders. The speci c features of the Raman scattering spectra are adequately explained by the model of ferroelectricity due to charge ordering and phase transitions in these crystals we suggest.

Code: MP28 Time Slot/Poster Number: 037 Session: Inorganic/Organic/Organometallic compounds

Raman, Infrared, Far-infrared and Theoretical Studies of Urea Derivatives with Biological Interest
János Mink1, 2; László Hajba2; Imre Pápai1; Judith Mihály1; Csaba Neméth1; Mikhail Yu. Skripkin3; Magnus Sandström2
1Chemical Research Center, Budapest, Hungary; 2Department of MMK, Stockholm University, Stockholm, Sweden; 3Dep. of Chemistry, St. Petersburg State University, St. Petersburg, Russia

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Summary
Vibrational spectroscopic studies were combined with DFT and NCA calculations and normal coordinate force field analyses for N,N’-dimethylurea (DMU), N,N,N’,N’-tetramethylurea (TMU) and N,N'-dimethylpropyleneurea (DMPU). Strong intermolecular hydrogen bonding was verified in solid DMU, and weak dipole-dipole association was found in liquid TMU and in DMPU. The very strong IR bands of C=O stretching and asymmetric CN2 stretching, and the very intense Raman feature of symmetric CN2 stretching or ring breathing can be recognized as fingerprint bands also for the pyrimidine derivatives cytosine, thymine and uracil, which all are nucleobases in DNA and RNA nucleotides.

Code: MP28 Time Slot/Poster Number: 038 Session: Inorganic/Organic/Organometallic compounds

Vibrational Characterization of Binding Model of 4-thiazolidinone-2-thione with Pb22+ species
Katarzyna M. Marzec; Bartlomiej Gawel; Wieslaw Lasocha; Leonard Proniewicz; Kamilla Malek
Faculty of Chemistry, Jagiellonian University, Krakow, Poland

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Summary
The present work has been undertaken with the primary aim to study the preferential binding sites of 4-thiazolidinone-2-thione (rhodanine, Rd) with the lead(II) ions in solid state. The synthesis of the complex yielded to coordination by nitrogen and sulfur atoms of an unusual Pb22+ species by two molecules of the ligand, what have been revealed by the crystallographic studies. The two molecules of Rd are allocated around the Pb-Pb unit in the nearly flat trans configuration. The comparison of the vibrational spectra of Rd with Pb-Rd and theoretical modeling of IR/Raman spectra confirm the molecular structure of the complex.

Code: MP28 Time Slot/Poster Number: 039 Session: Inorganic/Organic/Organometallic compounds

Study of electrochromic behaviour of bis octakis(octyl)phthalocyaninato lutetium(III) and detection of biomolecules in situ
Chandana Pal; Asim Ray; Robert Withnall
Brunel University, Uxbridge, UNITED KINGDOM

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Summary
The aim of our current program of work is to utilize the redox property of substituted R16Lu(Pc)2 (R = C8H17) for the detection of NADH and vitamin C (L-ascorbate) in situ. In this paper we report the Raman spectra of the neutral and oxidized forms, R16Lu(Pc)2 and R16Lu(Pc)2+, respectively.

Code: MP28 Time Slot/Poster Number: 040 Session: Inorganic/Organic/Organometallic compounds

A Study of Small Particle Yttrium Oxide Type Phosphors Prepared from Solution using a Sacrificial Micellar Phase as Combustion Fuel
Kelly Saltoun; Robert Withnall; Terry Ireland; George Fern; Jack Silver
Brunel University, Uxbridge, United Kingdom

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Summary
The facile self-assembly of the red emitting phosphor yttrium oxide europium (Y2O3:Eu3+) from solution using a sacrificial micellar phase is reported. In this work we have used a long chain aliphatic amine, C16H33NH2, as fuel. A stoichiometric ratio of 1:1 or 1:3 was used for the metal chloride and alkylammonium chloride present in the solution. A portion of each concentrated product was then fired in a furnace (wherein the temperature was either set at 650°C or 900°C) for 30 min. This allowed for the combustion of the alkylammonium chains. The Raman spectra of the products are interpreted.

Code: MP28 Time Slot/Poster Number: 041 Session: Inorganic/Organic/Organometallic compounds

Vibrational Characterization of a New Complex of Gadolinium(III) with Cytotoxic Activity
Irena Kostova1; Wolfgang Kiefer2
1Medical University, Sofia, Bulgaria; 2Former JRS Editor-in-Chief, Eisingen, Germany

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Summary
The complexation ability and the binding mode of the ligand coumarin-3-carboxylic acid (HCCA) to Gd(III) were elucidated at experimental and theoretical level. The complex was characterized using elemental, DTA and TGA analysis, 1H and 13C NMR spectra, FTIR and FTRaman as well as DFT calculations. The ligand and the complex were tested for the cytotoxic activity on the chronic myeloid leukemia derived K-562 cell line. The Gd(III) complex exhibited potent cytotoxic activity towards K-562 cell line. The results with this relatively resistant cell line are in accordance with our previously published data concerning the activity of lanthanide(III) complexes with coumarins.

Code: MP28 Time Slot/Poster Number: 042 Session: Inorganic/Organic/Organometallic compounds

Quantum Chemical and Spectroscopic Investigations of 5-quinolinamine
Mohan Sriramulu
HAWASSA UNIVERSITY, Hawassa, ETHIOPIA

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Summary
t The Fourier transform infrared (FTIR) and FT-Raman spectra of 5-quinolinamine (5QA) have been recorded in the range 4000-400 and 3500-100 cm-1, respectively. The complete vibrational assignment and analysis of the fundamental modes of the compounds were carried out using the observed FTIR and FT-Raman data. 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by using the gauge independent atomic orbital (GIAO) method. Uv-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach.

Code: MP28 Time Slot/Poster Number: 043 Session: Inorganic/Organic/Organometallic compounds

Raman Evidence for the Formation of the [Zn(Formamide)3Cl]Cl Complex in Solution
Leonardo Pereira; Elaine Silva; Wagner Alves
Universidade Federal Rural do Rio de Janeiro, Rio De Janeiro, Brazil

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Summary
Formamide (FA) complexes containing Zn ions act as intermediates in electrochemical processes for the production of zinc films with varying growth morphologies. In this context, FA has recently received special attention because it offers a wider range of deposition temperatures and deposition potentials than aqueous solutions. From this perspective, it would be then interesting in studying the interactions present in the ZnCl2/FA system by means of a concentration-dependent Raman study.

Code: MP28 Time Slot/Poster Number: 044 Session: Inorganic/Organic/Organometallic compounds

Localization of the initially photoexcited transition in Ru-based black absorbers
Maria Wächtler1; Benjamin Dietzek1, 2; Michael Schmitt1; Sven Rau3; Jürgen Popp1, 2
1Friedrich Schiller University Jena, Jena, Germany; 2Institute of Photonic Technology Jena, Jena, Germany; 3Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, Germany

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Summary
Taking up the challange of designing molecular systems for efficient solar energy harvesting and conversion of the absorbed photon energy into electrical energy, the design of Ru-polypyridine based black-absorbers is a currently intensly pursued research. Here we present a detailed resonance Raman study on a series of novel 4H-imidazole-Ruthenium(II) complexes, which show extended metal-to-ligand charge-transfer absorption bands in the visible spectral rangen and, hence, have high potential for artificial light harvesting.

Code: MP28 Time Slot/Poster Number: 045 Session: Inorganic/Organic/Organometallic compounds

Phase Polymorphism of [Mn(DMSO)6](ClO4)2 Studied by Raman Spectroscopy
Szostak Elzbieta; Agnieszka Kaczor
Faculty of Chemistry, Jagiellonian University, Krakow, Poland

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Summary
[Mn(DMSO)6](ClO4)2 at room temperature, is built up of [Mn((CH3)2SO)6]2+ cations and two kinds of ClO4- anions which differs in their neighbourhood and disorder. The reorientational disorder of CH3 groups in dimethylsulphoxide ligands and also of the perchlorate anions was observed. DSC measurements made for [Mn(DMSO)6](ClO4)2 in the temperature range of 298 – 520 K indicated rich and interesting phase polymorphism. In order to see if observed phase transitions are connected with a change of the reorientational motions of the DMSO ligands and/or ClO4- anions, or with the lattice dynamics and/or with crystal structure changing the FT-Raman measurements were made.

Code: MP28 Time Slot/Poster Number: 046 Session: Inorganic/Organic/Organometallic compounds

Resonance Raman Imaging for Single-Walled Carbon Nanotubes suspended on solid substrates
Yasushi Nakata; Hiroshi Uchihara
HORIBA Ltd., Kyoto, Japan

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Summary
We try to make the distribution image of all Single Wall Carbon Nanotubes ,which diameter is from 0.9nm to 1.9nm, with band intensity of resonance raman spectrum excited several laser excitation wavelengths.

Code: MP28 Time Slot/Poster Number: 047 Session: Inorganic/Organic/Organometallic compounds

Resonance Raman Spectroscopy Of Rhenium(I) Complexes With Sulfur-Containing Polypyridyl Ligands
Keith Gordon; Mike Fraser; Raphael Horvath
University of Otago, Dunedin, New Zealand

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Summary
A series of sulfur-substituted dipryidophenazine (dppz) -based ligands and their Re complexes are reported. The sulfur-substituted ligands and complexes show interesting electronic properties atypical of dppz-type systems. The electronic transitions have been modeled with TDDFT and probed using resonance Raman spectroscopy. These point to a S → phz ICT in the visible region.