Showing papers in "Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy in 1986"

TL;DR: In this article, the Raman spectra of indole, skatole, tryptophan and its derivatives including C4-monodeuterated triedophan were studied with special attention to the origin of the band around 1350 cm−1.

TL;DR: In this paper, normal coordinate calculations have been performed for indole and 11 deuterated indoles and the set of valence force constants obtained is able to reproduce i.r. and Raman frequencies with an average error of about 6 cm−1.

TL;DR: In this article, the position of the lactone-zwitterion equilibrium depends upon solvent-dye hydrogen bonding and solvent dielectric/polarizability properties.

TL;DR: The Raman and i.r. spectra of nasicon-type M I M IV 2 (PO 4 ) 3 rhombohedral phosphates (M I = Li, Na, K, Rb, Cs, Tl; M IV = Ge, Sn, Ti, Zr, Hf) exhibit intricate relationships between the spectra and the chemical composition as mentioned in this paper.

TL;DR: In this article, the infrared and Raman spectra of alunite and jarosite compounds, AR3(SO4)2(OH)6, where R is either Fe3+ or Al3+ and A is a monovalent cation, have been obtained between 4000 and 40 cm−1.

TL;DR: In this paper, the vibrational spectrum of SF 6 has been recorded with a Fourier transform i.r. spectrometer at a resolution of 0.05 cm −1 and pressure-path length products of up to 2 × 10 5 Torr-cm.

TL;DR: Overtone bands are observable in the i.r. spectra of mixed and supported oxide catalysts, and may be informative on the state of the active phases and their interactions with absorbates.

TL;DR: In this paper, the terdentate character of the ligands in all the complexes is inferred from i.r. spectral studies in the polycrystalline state, in chloroform and dimethylformamide solution at room temperature and at 77K.

TL;DR: In this article, the effects of NaCl, NaNO 3 and HgCl 2 on the structure and structural transitions of DNA in hydrated films were measured using infrared spectroscopy and showed that the transition from the B-to-A-structural form in films of salt-free, calf-thymus DNA occurs between 86 and 75% r.h.

TL;DR: In this paper, the excited state vibronic spectra of p -aminophenol, p -cresol and p -fluoroaniline have been obtained using resonant two photon ionization supersonic beam mass spectrometry.

TL;DR: In this article, the spectral properties of 2,4,6-trinitrotoluene and its isotopic analogues (2 H and 15 N) have been recorded in the solid state.

TL;DR: In this paper, a rather complete i.r.t. and Raman data set for 8-quinolinol and 8-quinolinol-OD is presented, where the most significant results concern the assignment of the CO stretching and the OH in-plane bending vibrations.

TL;DR: In this paper, the vibrational spectrum of chlorodifluoromethane has been reexamined and an SCF ab initio geometry optimization and quadratic force field calculation have been performed.

TL;DR: In this article, the vibrational energy levels of spherical-top molecules are reviewed and the positions of many observed transitions can be adequately described with "effective" anharmonicity constants that combine some of the (unknown) splitting terms together with the true harmonic constants X ij.

TL;DR: In this paper, the microwave spectrum of gaseous methacrolein (2-methylpropenal), CH 2 C(CH 3 )CHO and methacetyl-1-d1 d1 was recorded in the region 350-50 cm −1 at a resolution of 0.0 GHz and the a-type R -branch assigned.

TL;DR: In this paper, a strong correlation has been found between the angular distortion (from D3h) within the carbonato ligand and the separation between the two highest energy CO stretching modes.

TL;DR: In this paper, the i.r. and Raman bands of six isotopic benzoic acids were assigned to the vibrational modes in the crystalline state using a normal coordinate analysis.

TL;DR: In this article, the infrared and Raman spectra of N -acetyl- l -phenylalanine methylamide, N-acetyl l -tyrosine methymide, and N −acetyl - l -tryptophan methylimide, as model compounds of aromatic amino acid residues in proteins, were measured in the solid state and in methanol solutions.

TL;DR: In this paper, the Raman spectra of n -butylamine at different temperatures were used to assign the spectra to different conformers in simultaneous equilibria, and the vibrational data were interpreted and correlated with structural information obtained from a statistical analysis of gauche skeletal arrangements.

TL;DR: In this article, the spectral properties of lumiflavin and riboflavin were investigated in the infrared spectra of the carbonyl stretching region and the modes of molecular association of Lf and Rf were proposed based on the i.r. spectra.

TL;DR: Polarized i.r. spectra of partially oriented indole crystals grown from the melt between pressed salt plates and the Raman spectra for polycrystalline indole are reported in this paper.

TL;DR: In this paper, the effect of water-anion and water-cation interactions on the stretching and bending force constants of a water molecule was studied by ab initio calculations, showing that the bending force is increased by anion attachment but appears to be almost unaffected by cation attachment.

TL;DR: In this paper, the dipole moments and polarizabilities in various excited states of o -, m - and p -nitrochlorobenzenes, nitrophenols, nitroanilines and the corresponding monosubstituted benzenes were estimated using solvatochromic shifts in electronic absorption spectra making use of equations based on M c R ae and A be's approaches.

TL;DR: In this paper, the 3 P 0 → 3 H 5 transition was observed in the low temperature pre-resonance luminescence spectrum of the cyclobexylisocyanide adduct of tris (η 5 -cyclopentadienyl)-praseodymium(III).

TL;DR: In this article, the potential function for the conformational change of gaseous n-butane has been obtained from Raman spectroscopic data and the determined potential parameters were found to be: V 1 = 181, V 2 = 148, V 3 = 1154 and V 6 = −33 cm −1.

TL;DR: In this paper, the low temperature absorption spectrum of Cp3Nd·CNC6H11 in hydrocarbon glasses has been measured at 77 and ∼ 30 K. The bands were assigned based on calculations assuming the crystal field parameters of the Nd complex were the same as for the previously analyzed Cp 3Pr ·CNC 6H11.

TL;DR: In this paper, the absorption and fluorescence spectra of 2,6-pyridinediamine and its carboxylate salts were measured in various solvents at room temperature and 77 K.

TL;DR: In this paper, the authors proposed an approximation for the symmetric and antisymmetric stretching frequencies of two or more equivalent oscillators, in which these two contributions are simply additive and easily evaluated.

TL;DR: In this paper, the Raman spectrum of the 1-methyl-uracil single crystal was recorded in order to determine the symmetry of the different vibrational modes, and the internal (molecular) spectrum was assigned in accordance with the in-plane and out-of-plane character of the vibrations served, and at the same time, the previously calculated vibrational frequencies were assigned.