The indirect through-space F–F coupling in peri-difluoronaphthalene: is it anisotropic?

Literature Information

Publication Date 2008-09-24
DOI 10.1039/B809422E
Impact Factor 3.676
Authors

J. W. Emsley, G. De Luca, A. Lesage, M. Longeri, F. B. Mallory, C. W. Mallory


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Abstract

The 1H, 19F and 13C spectra have been obtained of a sample of peri-difluoronaphthalene dissolved in the nematic liquid crystalline solvent ZLI 1695. The 13C satellite spectra from the six, single-13C isotopomers at natural abundance in both the 1H and 19F spectra were identified and analysed to yield a set of residual total, anisotropic spin–spin couplings, Tij. This was achieved by first obtaining residual 13C–19F and 13C–1H couplings from a proton-encoded, 13C detected, local field 2D spectrum. The 45 values of THH, THF and TCH were used to obtain the structure of the molecule, and then to estimate whether there is a significant contribution from the component along the magnetic field, Janisoijzz, of the anisotropic, electron-mediated, spin–spin coupling tensors for 13C–19F and 19F–19F pairs. It is found that there is strong evidence for a significant contribution of JanisoFFzz to TFF but not for the 13C–19F pairs.

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DOI: 10.1039/C9CP90009H

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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