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showing 10 items of 6843 documents
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.
ChemInform Abstract: Getting Discriminant Functions of Antibacterial Activity from Physicochemical and Topological Parameters.
2010
Linear discriminant analysis has been demonstrated to be a very useful tool in the selection and design of new drugs. Up to now we have used it through the search of a topological pattern of activity. In this work our goal is to calculate a complete set of physicochemical parameters using semiempirical (quantum chemical) calculations as well as topological indices (TIs) and try to find out any discriminant function for antibacterial activity through the combined use of both types of descriptors. The physicochemical parameters, such as heat of formation, HOMO, LUMO, dipole moment, polarizability, hyperpolarizability, PM3 generated IR vibrational frequencies, etc., were calculated using PM3 H…
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…
The infrared spectrum of CH 3 D between 900 and 3200 cm −1 : extended assignment and modeling
2000
Abstract The high resolution infrared spectrum of CH 3 D in the region from 900 to 3200 cm −1 has been analyzed on the basis of Fourier transform spectra recorded at Kitt Peak and at Giessen. A theoretical model for an effective hamiltonian in terms of irreducible tensor operators recently adapted to symmetric top molecules has been used in order to consider simultaneously all available transitions between the lowest three polyads of the molecule: the Ground State (G.S.), the Triad (three interacting fundamental bands in the 8 μm region) and the Nonad (nine interacting bands in the 4 μm region). A preliminary simultaneous fit of 3467 Triad–G.S., 5208 Nonad–G.S., and 2487 Nonad–Triad (hot ba…
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…
Atmospheric compensation in Fourier transform infrared (FT-IR) spectra of clinical samples.
2013
A new method is proposed for the elimination of the spectral contribution of two atmospheric gases (CO2 and H2O) in Fourier transform infrared (FT-IR) spectra of clinical samples. The algorithm is based on the measurement of reference spectra of H2O followed by an automatic calculation of the spectral contribution of the above-mentioned gases to the sample spectra. Then this contribution is compensated by spectral subtraction. Attenuated total reflectance FT-IR spectra of serum and urine samples in the presence of atmospheric gases were corrected and compared with spectra obtained with an N2 purge. Visual inspection of the spectra as well as calculated noise levels confirmed that the metho…
As(III)/Sb(III)/Bi(III)–halide distances and stretching vibrations. An application of the Varshni relationship upon hypervalent group 15 compounds
1998
Abstract A Varshni treatment between stretching frequencies and bond lengths is given for 16 heterocycles of the types Hal–M(SCH 2 CH 2 ) 2 X and Hal–M(CH 2 CH 2 CH 2 ) 2 X (M=As/Sb/Bi, Hal=Cl/Br/I, X=O, S, NR). The intensities of the Raman emissions for the M–Hal bonds increase in the following order: Cl≪Br −1/2 , decrease in the following order: Cl>Br≫I. Practically, the Varshni constants are used to estimate the complementary quantity, stretching frequency or bond length, in 35 cases.
Sol–Gel Synthesis of Tunable Cerium Titanate Materials
2008
Cerium titanate structures present a high technological interest because of their optical and catalytic properties. This work reports the synthesis of these materials by a sol–gel methodology that allows mixed oxides with TiIV/CeIII, TiIV/CeIV or TiIV/CeIII–CeIV species to be obtained. Crystallization of CeO2–TiO2 mixed oxides and Ce2Ti2O7 pyrochlore phase was corroborated by XRD and Raman spectroscopy. Magnetic and EPR measurements were performed in order to clarify the oxidation state of the cerium ions in the system as a result of the easy oxidation of CeIII. The firing atmosphere is crucial for the CeIII/CeIV ratio, which is responsible for the different structure, but it also affects t…
Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces
2011
Density functional theory calculations were performed to investigate the adsorption of propane, propene, and C and H atoms on Pt and PtSn surfaces employing the revised Perdew–Burke–Ernzerhof (RPBE) and vdW-DF functionals. Propane adsorption was found to be mediated by van der Waals interactions without significant site preference on any of the studied surfaces. The adsorption characteristics of propene are different: On the Pt(111) and Pt3Sn(111) surfaces, propene adsorption is covalent, and the molecule prefers a di-σ site to a π site. Alloying Pt(111) with Sn leads to weaker adsorption owing to geometric and relaxation effects, whereas electronic effects are found to be small. On the PtS…