Search results for "RAMAN"

Collisional shifting and broadening coefficients for the rovibrational anisotropic lines of the ν1/2ν2 fermi dyad in CO2 gas studied by stimulated Ra…

1998

High-resolution stimulated Raman spectroscopy was applied to the study of collisional broadening and shifting for rovibrational anisotropic Raman lines of the Fermi dyad of molecular carbon dioxide. The O(J) lines of the ν1 band and the S(J) lines of the 2ν2 band were recorded at 295 K. The pressure-induced line shifts were obtained and compared with the overall shift of the high-density Raman Q-branch. A rotational quantum number dependence of the rovibrational line broadening coefficients was observed. The experimental line broadening coefficients were used in order to check the ability of two theoretical methods (random phase approximation and sum rule) for calculating the line broadenin…

Vibrations of a single adsorbed organic molecule: anharmonicity matters!

2010

Vibrational spectroscopy is a powerful tool to identify molecules and to characterise their chemical state. Inelastic electron tunnelling spectroscopy (IETS) combined with scanning tunnelling microscopy (STM) allows the application of vibrational analysis to a single molecule. Up to now, IETS was restricted to small species due to the complexity of vibration spectra for larger molecules. We extend the horizon of IETS for both experiment and theory by measuring the STM-IETS spectra of mercaptopyridine adsorbed on the (111) surface of gold and comparing it to theoretical spectra. Such complex spectra with more than 20 lines can be reliably determined and computed leading to completely new ins…

The Reduction Pathway of End-on Coordinated Dinitrogen. I. Vibrational Spectra of Mo/W−N2, −NNH, and −NNH2 Complexes and Quantum Chemistry Assisted N…

1999

Infrared and Raman spectra of [M(N(2))(2)(dppe)(2)] (M = W, Mo) and the two protonated derivatives [WF(NNH)(dppe)(2)] and [WF(NNH(2))(dppe)(2)](+) (dppe = 1,2-bis(diphenylphosphino)ethane) are presented. Using isotope substituted compounds ((15)N and D) the vibrations of the Y-M-N(2)H(x)() (x = 0, 1, 2; Y = N(2), F) central unit are identified, in particular the M-N and N-N stretching modes. In case of the monoprotonated systems, an equilibrium between metal- and nitrogen-protonated species exists that is clearly detectable in the IR spectra. Making use of theoretical force fields, a quantum chemistry assisted normal coordinate analysis (QCA-NCA) is performed for all three tungsten systems …

DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple models of small-diameter zigzag (4,0) carboxylated single-walle…

2012

Linearly conjugated benzene rings (acenes), belt-shaped molecules (cyclic acenes), and models of single-walled carbon nanotubes (SWCNTs) with one carboxylic group at the open end were fully optimized at the B3LYP/6-31G* level of theory. These models were selected to obtain some insight into the nuclear isotropic changes resulting from systematically increasing the basic building units of open-tip-monocarboxylated SWCNTs. In addition, the position of radial breathing mode (RBM), empirically correlated with the SWCNT diameter, was directly related with the radius of model cyclic acene rings. A regular convergence of selected structural, NMR, and Raman parameters with the molecular system size…

A POWERFUL TOOL TO STUDY COLLISIONAL PHENOMENA AND FOR COMBUSTION APPLICATIONS : THE HIGH RESOLUTION STIMULATED RAMAN SPECTROSCOPY

1987

Tuning the Magnetic Properties of Carbon by Nitrogen Doping of Its Graphene Domains

2015

Here we present the formation of predominantly sp-coordinate carbon with magnetic- and heteroatom-induced structural defects in a graphene lattice by a stoichiometric dehalogenation of perchlorinated (hetero)aromatic precursors [hexachlorobenzene, CCl (HCB), and pentachloropyridine, NCCl (PCP)] with transition metals such as copper in a combustion synthesis. This route allows the build-up of a carbon lattice by a chemistry free of hydrogen and oxygen compared to other pyrolytic approaches and yields either nitrogen-doped or -undoped graphene domains depending on the precursor. The resulting carbon was characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM…

Structural and electronic contributions to hyperpolarizability in methyl p-hydroxy benzoate

2006

Abstract The single crystals of methyl p-hydroxy benzoate (MPHB) are grown from methanol solution by a low temperature solution growth technique. The SHG efficiency is tested using Q-switched Nd:YAG laser of wavelength λ at 1064 nm, which is approximately 1.2 times that of urea. Vibrational spectral analysis using NIR-FT Raman and FT-IR spectra is carried out to understand the structural and electronic contributions to hyperpolarizability in MPHB. The DFT computations are also performed at B3LYP/6-311G(d,p) level to derive equilibrium geometry, vibrational wavenumbers and intensities. The results of ab initio calculations at HF/6-311G(d,p) level show that the vibrational contribution for th…

Raman spectroscopy of acetic acid monomer and dimers isolated in solid argon

2011

Acetic acid (AA) monomer and its dimers were studied by means of Raman spectroscopy combined with the matrix isolation technique. All fundamental bands of CH3COOH monomer were identified, including the CH3 torsional mode. Additionally, three overtone or combination modes were observed as a result of their enhanced intensities by Fermi resonance (FR). Twenty bands of the cyclic dimer (C2h) were identified and assigned, among which appear all intermolecular modes. Bands due to two different higher energy forms of the dimer were also identified. The experimental assignments are supported by ab initio calculations. Copyright © 2011 John Wiley & Sons, Ltd.

The infrared and Raman spectra of solid tridehydropeptides : influence of ΔAla and ΔPhe on the spectral profile

2012

Abstract A series of solid tripeptides Boc-Gly-X-Gly-OMe (X = dehydroalanine (ΔAla), dehydrophenylalanine (ΔPhe)) was investigated by Raman scattering and Fourier transform infrared spectra to examine the conformational marker bands of the unsaturated residue. The observed fundamental modes gave us the opportunity to analyze structural features that change due to the substitution of Ala by ΔAla and due to the different spatial arrangement of ΔPhe ( Z and E isomers). In addition, we showed the alteration of the spectral profile when the large size residue (Phe) is introduced into the backbone of the peptide with ΔPhe (in Boc-Gly-Δ (Z) Phe-Phe-OMe). The frequency ranges of interest included t…

Vibrational spectra and DFT calculations of PPV-oligomers

2003

The first two members of the p-phenylenevinylene- oligomer family (i. e. 1, 4-distyrylbenzene [DSB] and 4, 4'-distyrylstilbene [DSS]) were synthesized and their infrared and Raman spectra recorded and empirically assigned. Molecular geometries were optimized for the planar point group (C2h) by the density functional theory (DFT) method using the B3LYP functional and 6-31G* basis set. Calculations of vibrational spectra, including intensities, were carried out subsequently using the DFT method with the same basis set and linear scaling was applied. Calculated vibrational wavenumbers are in a fair agreement with our own experimental spectra. In order to explore changes in vibrational dynamics…