Showing papers in "Journal of Molecular Structure in 2000"

TL;DR: The Electrostatic-Covalent H-Bond Model (ECHBM) as mentioned in this paper is derived from the systematic analysis of structural and spectroscopic data of a large number of O-H⋯O H-bonds.

TL;DR: In this article, the FT-IR spectra of I β cellulose were recorded on films made of hydrothermally treated Valonia microcrystals and a critical analysis of the spectra allowed to propose a detailed assignment for most of the bands at wavenumbers higher than 800 cm −1.

TL;DR: The phase behavior of linear poly(N-isopropylacrylamide) (PNIPA) and chemically cross-linked PNIPA in water has been determined by calorimetric and optical techniques as mentioned in this paper.

TL;DR: In this paper, the UV-visible spectra of 2-hydroxy Schiff bases are investigated in different solvents, acidic and basic media, and the structure of compound (2) was examined crystallographically.

TL;DR: In this article, a comprehensive investigation on the structure and optical properties of poly{3,4-bis[(S )-2-methylbutoxy]thiophene} (PBMBT) is presented to elucidate the molecular origin of chiroptical effects in chiral conjugated polymers.

TL;DR: In this article, total internal partition sums (TIPS) are calculated for most of the infrared absorbing molecules in the terrestrial atmosphere, including the principal isotopic species and many of the lesser abundant isotopomers.

TL;DR: In this article, the vibrational spectroscopic properties of electrochemically synthesized poly(3,4-ethylenedioxythiophene) (PEDOT) films were studied with in situ Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectroscopy.

TL;DR: In this paper, a survey on the use of phthalocyanines in organic light emitting devices is provided, and it is shown that as a result of their advantageous physical properties, phhalocyanine is a favorable choice for the increase in stability of such devices.

TL;DR: The application of Fourier transform Raman spectroscopy to the analysis of pigments in samples of prehistoric cave art is reported in this paper, despite the limitations of a restricted colour palette used by the artists, the non-destructive identification of natural mineral pigments is accomplished and the unique information provided by the Raman technique is highlighted.

TL;DR: In this paper, the results of FTIR studies of clinoptilolite with introduced Pb 2+, Cd 2+ and Cr 2+ cations were presented.

TL;DR: In this article, it was shown that the change in the CH stretching intensities is almost always more noticeable and often so large that it can be detected by a simple qualitative examination of the spectrum.

TL;DR: In this article, the surface composition of TCS sublayers caused by the heating were studied with XPS Infrared spectroscopy and scanning electron microscopy monitored successive steps of apatite growth.

TL;DR: In this article, the effects induced by electric field on the motility and the shape of polymer gels are summarized and a new driving mechanism is described to induce deformation of a neutral polymer gel in a nonconducting medium.

TL;DR: In this article, the collisional relaxation of the J=3←2 rotational line of CO induced by nitrogen and oxygen was studied using a millimeter wave video-type spectrometer at several temperatures in the 240 −400 K range.

TL;DR: In this paper, the authors used fingerprint reflections to deduce the subcell structure for the carboxyl- and methyl-sided chains in both phases of the transition from solid-solid to α-glazed oleic acid.

TL;DR: In this paper, the O −H vs O −O correlation in OHO hydrogen bonds is reviewed based on the development during these twenty years and the geometric isotope effect Δ R is revised including the new data.

TL;DR: In this paper, the polarized Raman scattering spectra of the NaY(WO 4 ) 2 (NYW) single crystal have been measured and discussed in terms of factor group analysis.

TL;DR: Raman spectra of low-temperature polymorphic forms of AlPO 4 (berlinite, phosphocristobalite and phosphotridymite) are presented in this paper.

TL;DR: In this article, the CH-N interaction between F n H 3− n CH (proton donor) and NH 3, CH 3 NH 2, and CH 2 NH (acceptor) is examined by ab initio calculations and compared with the comparable CH⋯O systems.

TL;DR: The Schiff base ligand (1) and its Zn(II) complex (2) have been synthesized and their crystal structures have been determined as mentioned in this paper, and they have been shown to be in tautomeric equilibria (phenol-imine, O-H⋯N keto-amine, O ⋯H-N forms), as supported by 1H NMR and UV visible data.

TL;DR: In this article, the authors investigated the luminescence properties of several structurally characterized dinuclear gold(I) complexes with phosphor-1,1-dithiolato type ligands and established a clear correlation between the emission profiles of these gold-sulfur complexes and the presence of intermolecular Au⋯Au interactions in the solid state.

TL;DR: In this paper, two laser-based analytical techniques, laser-induced breakdown spectroscopy (LIBS) and Raman microscopy, have been used for the identification of pigments on a polychrome from the Rococo period.

TL;DR: The structure of anhydrous sodium dodecyl sulphate (SDS) was determined using a combination of high resolution, synchrotron, powder X-ray diffraction and molecular modelling techniques, including the use of a systematic search method to select suitable inter-molecular packing configurations for subsequent Rietveld refinement.

TL;DR: In this paper, the molecular structure of isolated canonical 2 0 -deoxyrinobucleosides was calculated using the density functional theory, and it was demonstrated that the geometry of the base unit (BU) is almost unchanged compared to free nucleobases.

TL;DR: In this article, the infrared, Raman and SERS spectra of two cationic dyes (cresyl violet perchlorate and coumarin 152) were measured and density function theory calculations were performed to support the vibrational spectra assignment.

TL;DR: In this paper, the temperature dependence of the spectral profiles observed for the O-H stretching in the high frequency region (between 2500 and 4000 cm −1 ) was also investigated in the narrow interval around a room temperature.

TL;DR: By employing reliable structural data on malonic, succinic, glutaric, adipic and pimelic acids, obtained by a single crystal X-ray crystallographic study of these systems (using a CCD detector), the total electron densities and the Laplacians at the critical points of various bonds including the dimeric hydrogen bonds have been obtained.

TL;DR: In this paper, the changes shown by the vibrational spectra of single PFC and HC components when involved in halogen bonded co-polymers are used as diagnostic probes of the interaction and as tools to rank the electron-donor ability of differently heteroatom substituted hydrocarbons.

TL;DR: In this paper, it was shown that the presence of non-ring cations causes the shifting of the ring band position to the higher wavenumbers in the IR spectra of cyclosilicates.

TL;DR: In this article, the optical density of transient absorption and transient gain in the spectral range of 330-700nm, with a precision of up to 0.005, was measured with femto-and picosecond time resolution using TCSPC set-up.