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Supplementing liquid-crystal NMR data with data from electron diffraction and rovibrational spectroscopy to determine a more precise and accurate structure forp-dichlorobenzene

Authors
Journal
Journal of Magnetic Resonance (1969)
0022-2364
Publisher
Elsevier
Publication Date
Volume
91
Issue
2
Identifiers
DOI: 10.1016/0022-2364(91)90195-y

Abstract

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 D 2 h symmetry, the best ( r α structure for p-dichlorobenzene thus obtained is rCH = 107.6(3) pm, rCC1 = 172.93(14) pm, rC(1)C(2) = 139.53(7) pm, rC(2)C(3) = 139.12(17) pm, <C(6)C(I)C(2) = 121.06(14)°, and <C(1 )C(2)H = 120.48(3)°.

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