Showing papers in "Journal of Molecular Structure in 1974"

TL;DR: The microwave spectra of thirteen isotopic modifications of aniline have been measured and a complete substitution structure of the planar C 6 H 5 N fragment has been determined as discussed by the authors.

TL;DR: In this paper, the microwave spectra of two ring-substituted species of pyridine have been remeasured and the remaining two remaining species investigated and assigned.

TL;DR: In this article, the far infrared gas spectra (400-50 cm−1) were reported for phenol, [7-D]phenol and thiophenol.

TL;DR: In this article, the deuterated and 15 N species of pyrazole were compared to crystal structures derived by X-ray and neutron diffraction showing the N-H bond in the crystal to be prolonged, but no significant differences seem to develop when bringing the molecule from its isolated state into the crystal with its strong hydrogen bonds.

TL;DR: In this article, the discrepancy between the values of the parameter ∠O-S-O obtained by microwave spectroscopy and electron diffraction was eliminated by eliminating the discrepancy.

TL;DR: An electron-diffraction study of trimethylgallium in the vapour phase gave rise to the following geometrical parameters ( r g values): Ga-C = 1.967 +-0.002 A, C-H = 112.1 ± 0.8°; the vibrational shrinkage of the C⋯C distance was found to be 0.021 ±0.010 A, which corresponds to an apparent ∠C-Ga-C of 118.6° as mentioned in this paper.

TL;DR: In this paper, the photoelectron spectra of cyclic α,β- and β,γ-unsaturated ketones were measured and interpreted by correlating them with the spectrum of the corresponding saturated ketones and alkenes as well as on the basis of HMO and MINDO/2 calculations.

TL;DR: In this paper, a detailed examination of the force field of the 24 hydrogen-bonded complexes 4X-phenol/4Y-pyridine with respect to the Lippincott-Schroeder potential has been carried out.

TL;DR: The structures of isobutene and 2,3-dimethyl-2-butene have been studied by gas electron diffraction in this paper, where the rotational constants obtained by microwave spectroscopy have also been taken into account.

TL;DR: In this paper, a least square analysis of the observed spectra of CH3COCOOH and CH3COOOD was performed and a computer program based on principal axis method was described in some detail and the results of a least squares analysis was outlined.

TL;DR: In this paper, the vibrational spectra of [ 50 Cr(NH 3 ) 6 ] 3+, [ 53 Cr(Ni 3 ) 4 ] 2+, and [ 110 Pd(Ni 4 ) 4 ) 2+ have been recorded and the measured isotope shifts could be used to solve some assignment problems.

TL;DR: In this paper, the infrared spectra of maleic anhydride and its mono-and dideuterated species were recorded in the region 5000-50 cm −1 in the vapour phase and in solution.

TL;DR: In this article, the microwave spectrum of gaseous ethylene glycol was investigated, and a very thorough search was made for low J a-, b-, and c-type transitions in the 8-38 GHz spectral region.

TL;DR: In this paper, the hydrogen bonding in thiol acids has been investigated by CNDO/2 and extended Huckel methods. But the results were limited to the case of the thiol form.

TL;DR: In this article, an analysis of the rovibration spectrum of CH 2 DI was carried out to obtain the A 0 rotational constant required in this study, and the results of this work are given in the Appendix.

TL;DR: In this article, an iterative SCF-CI-SC procedure was used to calculate the magnitude of the Stokes shift and the position of the luminescent Franck-Condon transitions.

TL;DR: In this article, the infrared spectra of pure and matrix isolated methylammonium chloride have been obtained from 4000 to 300 cm −1, and the β and γ crystalline phases of this compound were studied with infrared polarized light as oriented thin films, and as powders in the Raman spectral range 4000 to about 50 cm − 1.

TL;DR: Based on the Lennard-Jones potential and resonance effect calculations, it has been demonstrated that tetraphenylporphyrin assumes a structure closer to coplanar by 17° from that in the solid state as discussed by the authors.

TL;DR: In this paper, a correlation curve has been derived from previous ab initio MO-LCAO-SCF calculations made on water molecules in hydrates and the OH-stretching frequency shifts have been correlated with ratios of the intensity of vvOH for bonded water to that for free water.

TL;DR: In this article, the rotational parameters of CHD 2 CN were determined using the microwave B o and C o constants for isotopes of methyl cyanide within a fairly narrow limit.

TL;DR: In this paper, the infrared spectrum for the vapour, liquid and solid states of epifluorohydrin has been studied, and evidence has been obtained for the presence of rotational isomers.

TL;DR: In this paper, the electron diffraction study of tetramethoxymethane showed that in the gas phase the molecule has S 4 symmetry, flattened along the S 4 axis.

TL;DR: In this article, normal coordinate analyses and force constant calculations were carried out using frequencies of infrared and Raman-spectra of the molecules and ions RAsO 3 2−, RAs(O)(OR) 2, RAs[R' 2 As(OH) 2 ] + (R = CH 3, R' = C 2 H 5 ).

TL;DR: In this paper, the molecular structure of cis- and trans-1,2-difluoroethene was studied in the gas phase by electron diffraction, using the sector-microphotometer technique.

TL;DR: The molecular structures of acetyl fluoride and acetyl iodide have been determined by making use of the average distances obtained in the present study together with the moments of inertia reported in the literature as discussed by the authors.

TL;DR: In this paper, the microwave spectra of C4H3NH-CH18O were analyzed and the stable form of the molecule was demonstrated to be planar with the N-H and C-O bonds in a cis conformation.

TL;DR: The structure of acetyl cyanide has been determined by making joint use of the electron diffraction intensities measured in the present study and the rotational constants reported by Krisher and Wilson.

TL;DR: An automated system of simultaneous treatment of IR, Raman, UV, NMR and mass spectra is described and used to establish probable molecular structures satisfying the spectra and additional information.

TL;DR: In this paper, the infrared and laser Raman spectra of crystalline As 2 O 7 4− ion were analyzed using a simplified molecular model, and the principal force constants for the ion were derived.