Showing papers in "Journal of Molecular Structure in 1969"

TL;DR: In this paper, the rotational constants and centrifugal distortion constants of pyrrole were derived by a method of least squares from the microwave spectra of six monosubstituted isotopic species.

TL;DR: In this article, the discrepancy between the r a o and r z structures of acrolein reported in a previous study has been removed by taking into account small isotopic differences in the distances among the carbon and oxygen atoms.

TL;DR: In this article, the microwave spectra of the six monodeuteriated phenols have been measured and a partial substitution structure of phenol has been determined, the selection rules for Class III molecules 5 have been derived, and the Stark effect has been discussed.

TL;DR: In this paper, the carbon ring is planar with valence angles 94.2° (at the double bond) and 85.8°, and the C(1)-C(2) distance is 1.342 A.

TL;DR: In this article, the molecular structure of N-methyldisilylamine, (SiH 3 ) 2 NCH 3, in the gas phase has been determined by the sector microphotometer method of electron diffraction.

TL;DR: The molecular structures of the sequence SiCln(NCO)4-n (n = 1,2,3) were determined by gas-phase electron diffraction as mentioned in this paper.

TL;DR: In this article, the polarized ir transmission spectra of PO 4 and NH 4 H 2 PO 4 crystals as well as their powder deuterated analogues have been obtained at room temperature.

TL;DR: The infrared spectrum of glycolaldehyde in the vapour phase, as a melt, in solution and as a crystalline solid were recorded between 4000 and 200 cm −1 as mentioned in this paper.

TL;DR: In this paper, the M-O and C-C stretching frequencies of β-ketoenolates have been determined and shown to exhibit a correlation with the d-orbital population.

TL;DR: In this paper, the ir spectra between 33 and 4000 cm−1 of S2(CH3)2 and Se2(Ch3) 2 in the vapour, liquid and solid states, and the Raman spectra with polarizations of S 2(CH 3)2 (liquid and solid) were reported, and a complete vibrational assignment for each molecule was presented.

TL;DR: In this article, the C-C bond length of neo-pentane has been studied in the gas phase by electron diffraction and two semi-empirical theoretical approaches are tested, (i) the hypothesis that all variations in C-c bond lengths are due to changes in the degree of hybridisation of the two carbon atoms, and (ii) a hypothesis that hybridisation, conjugation and hyperconjugation each have a role in determining C -C bond lengths.

TL;DR: In this paper, the vibrational frequencies associated with the characteristic bands arising from CN bonds have been determined for a number of nitriles in different phases and in various solvents.

TL;DR: In this article, the M-N stretching frequencies and certain metal-sensitive ligand vibrations of complexes of nitrogen donors with first-row divalent transition metal ions vary with d orbital population in a way which is consistent with crystal field theory.

TL;DR: In this paper, the rotational isomerism of methyl ethyl ketone in the vapor phase has been investigated by electron diffraction and it has been shown that the more stable isomer has the trans conformation with regard to the end C-C bonds, and that the relative compositions of this isomer and the less stable (possibly in the gauche conformation) are 95 % : 5 % at room temperature with the limit of uncertainty of 3 %.

TL;DR: In this article, a vibrational assignment based on the vapour IR rotational band shapes and Raman depolarization data is given, supported by a zero-order frequency calculation, performed by means of a valence force field.

TL;DR: In this paper, the PR separation in band envelopes of hybrid bands in vapour-phase ir spectroscopy was calculated according to the formula: Sα refers to thePR separation of the pure type-α band and α to the angle between the direction of the oscillating dipole and the minor (α) axis of inertia with respect to the other (β) axis.

TL;DR: In this paper, the integrated intensities of the fundamental ir absorption bands of CHCl 3 and CDCl 3 have been measured using the pressure-broadening technique, which gives the change of the dipole moment of the molecule due to a set of displacements of their atomic nuclei.

TL;DR: The infrared spectra of complexes of Al(III), Cu(II), and K(I) with nine β-diketones reveal that coordination by an electropositive metal ion or the presence of strongly electron-withdrawing ligand substituents confers ionic character on the M-O bond as mentioned in this paper.

TL;DR: In this article, the authors determine les spectres infrarouges, entre 4000 and 200 cm −1, of polymolybdates and polywolframates alcalins, M m M' n O x (M = alcalin, M' = Mo ou W).

TL;DR: In this paper, the infrared spectra of fifty-one complexes of cis-chelating bidentate ligands with metal(II) ions of the first transition series are discussed.

TL;DR: In this article, les spectres Raman et infrarouges de monomolybdates et de monowolframates alcalins anhydres, de 2000 a 70 cm −1, were analysed.

TL;DR: In this paper, die Zuordnung und der Einfluss der Kristallgittersymmetrie auf die Spektren werden diskutiert.

TL;DR: Bond moment constants have been calculated for CO 2, OCS, CS 2, CSe 2 and SCSe 2 using zero-order bond moment theory in this paper, where the constants were derived for CO, OCS and CS 2.

TL;DR: In this article, the infrared spectrum of 3-butenenitrile, CH 2 CH-CH 2 CN in the liquid, gaseous and solid states has been recorded from 4000 to 100 cm −1.

TL;DR: In this article, die Faktoren diskutiert, die die Konfiguration der Thioamid-Gruppe massgeblich beeinflussen, wahrend bei den N-Aryl-thioamiden sterische Wechselwirkungen starker in Erscheinung treten.

TL;DR: In this article, the authors show that the Lage durch die relativ starken Kopplungen im 4-atomigen Gerust CS 3 oder CS 2 C bei ahnlichen Verbindungen ziemlich variabel ist.

TL;DR: In this article, the strain energy of cycloalkadienes with six, seven and eight carbon atoms in the ring has been calculated as a function of various geometric parameters.