Anisotropy of indirect couplings and accurate molecular structures of 1,2- and 1,3-difluorobenzenes by combined analysis of gas electron diffraction, rotational spectroscopy and liquid crystal NMR data

E.M. Brown, D.A. Wann, D.W.H. Rankin

Research output: Contribution to journalArticlepeer-review

Abstract

In the combined analysis of gas-phase electron-diffraction scattering data, rotation constants and dipolar coupling constants from NMR experiments in liquid crystal solvents, not only are high-accuracy molecular structures of 1,2- and 1,3-difluorobenzene obtained, but the anisotropic components of some of the CF and FF indirect couplings have been deduced directly from the experimental data. The benefits of combined analyses of data from several different experimental techniques, and factors influencing the accuracy of structures determined in this way, are discussed. © 2010 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)102-110
JournalJOURNAL OF MOLECULAR STRUCTURE
Volume984
Issue number1-3
DOIs
Publication statusPublished - 15 Dec 2010

Bibliographical note

Cited By (since 1996):2

Export Date: 1 October 2013

Source: Scopus

CODEN: JMOSB

doi: 10.1016/j.molstruc.2010.09.013

Language of Original Document: English

Correspondence Address: Rankin, D. W. H.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: d.w.h.rankin@ed.ac.uk

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Keywords

  • Anisotropy of indirect couplings
  • Difluorobenzene
  • Electron diffraction
  • Liquid crystal NMR
  • Molecular structure
  • Combined analysis
  • Dipolar couplings
  • Experimental data
  • Experimental techniques
  • Gas electron diffraction
  • Gas phase electron diffractions
  • High-accuracy
  • Indirect couplings
  • Liquid crystal solvent
  • NMR data
  • Rotation constants
  • Rotational spectroscopy
  • Anisotropy
  • Couplings
  • Electrons
  • Liquid crystals
  • Nuclear magnetic resonance spectroscopy
  • Crystal structure

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