Journal ArticleDOI
Progress in nuclear quadrupole resonance investigations of halogen‐containing organic and organometallic compounds
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In this paper, a review of recent nuclear quadrupole resonance (n.q.r.) investigations of halogen-containing organic and organometallic compounds, covering the period between 1970-1976, is presented.Abstract:
Recent nuclear quadrupole resonance (n.q.r.) investigations of halogen-containing organic and organometallic compounds, covering the period between 1970–1976, are reviewed. Special attention is paid to n.q.r. studies of the stereochemistry of organic molecules with particular emphasis on the interactions of geminal atoms, and the application of Stark effects to the study of the coordination and hybridization of atoms.read more
Citations
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PECULIARITIES OF CHANGES OF 35CI NQR FREQUENCIES IN COMPOUNDS OF THE SERIES CICXX'X" AND CISIXX'X" USING ab initio CALCULATIONS
TL;DR: In this paper, the authors used ab initio calculations at the RHF/6-31G* level of molecules of the series C1CH2X and CICXX'X\" for interpretation of abnormal C1 NQR frequencies for compounds containing the Μ heteroatom in exposition to the CI atom in the Cl-C-M and Cl-Si-M groups.
Journal ArticleDOI
p, π-interaction in the group using the NQR technique and MNDO calculations
TL;DR: The experimental EFG asymmetry parameters at the halogen nuclei in molecules containing the group do not corroborate widespread representations of a p, π-conjugation between the unshared electron pair of a halogen atom and the πelectron double bond system in these molecules as discussed by the authors.
Journal ArticleDOI
AB Initio and MNDO calculations of atomic interactions in the CH3OCOCl molecule
TL;DR: The CH3OCOCl molecule is calculated by ab initio methods using the split-valence basis sets at RHF/3-21G/RHF/ 3-21g, RHF /6-31G/ RHF 2.5G/6-311G* and RHF */6 -31G* levels of theory and in the MNDO approximation as mentioned in this paper.
Journal ArticleDOI
Ab initio calculations of of pyridine and its 2- and 3-chloroderivatives
V. P. Feskin,M. Yu. Kon'shin +1 more
TL;DR: In this paper, the RHF method was applied to the C5H5N, 2-CIC5H4N and 3-C5H 4N molecules in the valence split 6-31G* basis set with full optimization of the geometry.
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Correlation of 35Cl NQR frequencies with chlorine-atom p-orbital populations and charges in organic, silicoorganic, and inorganic chlorides
TL;DR: In this paper, the authors presented SCF MOLCAO calculations in the CNDO/2 approximation (valency sp basis) for organic, heteroorganic and inorganic chlorine compounds in the XCl series.
References
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Journal ArticleDOI
Induction Studies in Several Groups of Halogen‐Containing Organic Compounds by Their Cl35, Br79, or Br81 Pure Quadrupole Resonance Spectra
H. O. Hooper,P. J. Bray +1 more
TL;DR: In this paper, a linear relationship between the Cl35 resonance frequency and Hammett σ values has been found for some straight-chain organic compounds, such as anthraquinone and bromine quadrupole frequencies.