Molecular structure of ethyl nitrate from gas-phase electron diffraction and ab initio MO calculations

Igor F. Shishkov, Lev V. Vilkov, Charles W. Bock, István Hargittai

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Abstract

The molecular geometry of ethyl nitrate has been determined by gas-phase electron diffraction and ab initio MO calculations at the MP2/6-31G* level. There is reasonable general agreement between the experimental and computed structures and also with the rotational constants from a previous microwave study. Both anti and gauche forms are present at 310 K with the anti form prevailing. Computed differences between the parameters of the anti and gauche forms have been assumed from the ab initio results and the following bond lengths (rg (Å)) and bond angles (deg) obtained for the anti form: CO 1.444±0.004, NO 1.406±0.004, CC 1.520±0.004, NO (mean) 1.208±0.003, CON 113.0±0.6, ONO (anti) 112.2±1.0, ONO (syn) 118.2±0.7, CCO 106.0±1.0. The angles of torsion are φ (anti) 5.4°±3.0° and φ (gauche) 104°±8°; 0° corresponds to the anti form. The nitrogen bond configurations are similar in ethyl nitrate, methyl nitrate and nitric acid.

Original languageEnglish
Pages (from-to)489-494
Number of pages6
JournalChemical Physics Letters
Volume197
Issue number4-5
DOIs
Publication statusPublished - Sep 18 1992

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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