Showing papers in "Journal of Molecular Structure in 1988"

TL;DR: In this article, a simple and fast method is presented for the quantitative determination of the secondary structural contents of a protein by Raman spectroscopy, based on a statistical analysis of the correlations between the structural data obtained from X-ray crystallography, obtained from spectroscopic Raman data on the other, this has been for a large set of reference proteins.

TL;DR: In this article, a method is proposed for the structure determination of biomolecules in solution based on 2D NOE data in which indirect magnetization transfer (spin diffusion) is taken into account.

TL;DR: In this paper, a correlation between activation energy and preexponential factor for different types of protonic conductors such as hydrates, anhydrous compounds, ionic and superionic conductors is given, and various materials are classified according to their principal conductivity mechanism.

TL;DR: In this article, a novel, spectroscopic approach to the differentiation and identification of pathogenic bacteria was elaborated, which essentially takes advantage of the Fourier transform infrared spectra of intact microorganisms.

TL;DR: In this paper, two mathematical procedures of band narrowing using Fourier transforms are discussed and the methods of Fourier self-deconvolution and Fourier derivation are easier to use and to control than procedures which rely on the use of convolution functions.

TL;DR: In this paper, a number of (HX) m (H 2 O) n aggregates have been detected in the IR spectrum of water rich HX/H 2O/Ar matrices.

TL;DR: The Raman spectra of the molecular complexes of 1-azabicyclo[222]octane with iodine, bromine, sulfur dioxide, carbon tetrabromide, iodoform and phenol have been obtained as discussed by the authors.

TL;DR: In this paper, color center laser kinetic spectroscopy has been used to investigate the spectrum of C2H and C2D and the focus of interest was the observation and assignment of the CH stretching fundamental.

TL;DR: In this article, a qualitative interpretation is given to some dynamic effects of strong symmetric H bonds in terms of a new approximate potential energy surface model for the aha ( ada ) fragment.

TL;DR: In this paper, the formation of AH⋯B⇌A − ⋯H + B bonds is an absolutely necessary precondition for all proton transfer processes.

TL;DR: In this paper, it was shown that in a broad ΔPA range, the association energy obeys the following expression − Δ H H B 0 = x e − x ′ | Δ P A |.

TL;DR: In this article, the far-IR spectrum of gaseous 3-fluoropropene, H 2 CCHCH 2 F, has been recorded from 200 to 80 cm −1 at a resolution of 0.008 cm−1.

TL;DR: In this article, the integrated intensity change by H-bonds is measured for CH 3 OH solved in different solvents of fundamental, 1.5 and 2.5 bands and it is shown that the discussions between species and continuum models of water could become unique taking into account the function f(ν) and its kink, different for fundamental and overtone bands.

TL;DR: In this article, the mixed spectrum of 4-oxopyrimidine and 4-hydroxy-pyrimidine in Ar and Ne matrices was unambiguously partitioned into two sets of peaks corresponding to the two tautomers.

TL;DR: In this paper, the frequency of the stretching vibrations in a number of metal saccharinates with known structues (Na, Mg, Mn, Fe, Co, Ni, Zn, Cd and Hg compounds were studied) are lower than in saccharine itself.

TL;DR: In this article, the IR absorption spectra in the NH, OH and SH stretching regions of 2-thiouracil and its N 1 -, N 3 -, O - and S -alkyl derivatives, isolated in the vapour phase and also isolated in inert low temperature matrices, are presented and discussed.

TL;DR: The molecular structure of thiophene has been determined by a joint analysis of data obtained by gas phase electron diffraction, rotational spectroscopy and liquid crystal NMR as mentioned in this paper.

TL;DR: In this paper, the C ∞v correlation diagram for the first dissociation limits is discussed by taking into account possible nonadiabatic pathways, and the first three states are 2 Π g, 4 Π u and 2 Σ + u.

TL;DR: In this article, a millimetre-wave spectrometer based on a large vacuum chamber fitted with parallel plates for Stark modulation is described, between which a seeded CW supersonic nozzle sample inlet injects rotationally cold sample, while across which the focussed mm-wave waves pass to a detector.

TL;DR: Some principle features of the proton in condensed matter are briefly described in this paper, and concepts related to proton transport in this environment, including the role of hydrogen bonds, are discussed in the light of available experimental results.

TL;DR: The rotationally resolved spectrum of the nitrogen carbon dioxide dimer has been obtained in the region of the ν3 CO2 monomer vibration by diode laser absorption spectroscopy of a pulsed molecular beam as mentioned in this paper.

TL;DR: In this paper, an X-ray and neutron diffraction study of 3-methyl-4-nitropyridine-N -oxide (3M4NPO) has been carried out at 106 K.

TL;DR: This article showed conclusively that trimethylamine oxide monohydrate does not exist and showed that Betaine monohydrate is not an isotope of Betaine and that the hydrogen bond energies in these hydrates are at least 8−9 kcal mol−1 per OH⋯O bond.

TL;DR: In this article, the application of supersonic jet spectroscopy to the hydrogen-bonded complexes of phenol is described, including the identification and structure of the complex, the growth process to larger complex, ionization potential, and dissociation of complex in its triplet state.

TL;DR: In this article, the rotational spectra of 1,2- and 1,3-benzene-d2 have been measured over the 8-18 GHz range with a pulsed microwave Fourier transform spectrometer.

TL;DR: Bands due to the in-plane bending mode of hydrogen-bonded surface hydroxy groups are observed on alumina, zirconia, magnesia and thoria samples.

TL;DR: In this paper, the interaction of various π-complexes of transition metals with proton donors in liquid Xe solutions at 165-270 K was studied by the method of IR spectroscopy.

TL;DR: In this article, the authors analyzed the geometry of NHN hydrogen bonds and showed that NHN bridges are about 0.10−0.15Alonger than OHO bonds of similar properties in agreement with theoretical predictions.

TL;DR: The surface chemistry of hydrated and dehydrated WO3(MoO3)/γAl2O3 hydrotreating catalysts during sulphiding has been investigated by in situ Laser Raman Spectroscopy (LRS) as discussed by the authors.

TL;DR: In this article, the infrared spectra of boron trifluoride, at a number of matrix/absorber (M/A) ratios, have been recorded in nitrogen matrices at ca. 20 K. Concentration and warm-up experiments, together with consideration of the 10 B/11 B isotopic splitting patterns observed at natural abundance, have enabled bands to be assigned to a cyclic dimeric species of D 2h symmetry.