Supplementing liquid-crystal NMR data with data from electron diffraction and rovibrational spectroscopy to determine a more precise and accurate structure for p-dichlorobenzene |
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| Affiliation: | 1. Polymers and Special Chemicals Division, Vikram Sarabhai Space Centre, Thiruvananthapuram, Kerala, India;2. Analytical and Spectroscopy Division, Vikram Sarabhai Space Centre, Thiruvananthapuram, Kerala, India;1. Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Department of Engineering of Polymer Materials, Sienkiewicza 112, 90-363 Lodz, Poland;2. Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Department of Polymer Chemistry, Sienkiewicza 112, 90-363 Lodz, Poland;1. SOKENDAI, 3-1-1, Yoshinodai, Chuo-ku, Sagamihara, Kanagawa, Japan;2. Japan Aerospace Exploration Agency, 3-1-1, Yoshinodai, Chuo-ku, Sagamihara, Kanagawa, Japan;1. Centre for Research in Earth and Space Science, York University, Toronto, Canada;2. Solar System Exploration Group, University of Toronto, Toronto, Canada;3. Planetary Science Institute, Tucson, USA;4. Lunar and Planetary Laboratory, University of Arizona, Tucson, USA |
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| Abstract: | The supplementation of data from liquid-crystal NMR with data from electron diffraction and rovibrational spectroscopy in order to determine a more precise and accurate structure and the application of this technique to p-dichlorobenzene are described. Direct and indirect couplings involving 13C nuclei, a rotation constant obtained by high-resolution FT IR spectroscopy, and new electron diffraction data have been recorded and analyzed simultaneously. Assuming planarity and D2h symmetry, the best (rα structure for p-dichlorobenzene thus obtained is rCH = 107.6(3) pm, rCC1 = 172.93(14) pm, rC(1)C(2) = 139.53(7) pm, rC(2)C(3) = 139.12(17) pm,
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