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

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

Research output: Contribution to journalArticle

17 Citations (Scopus)

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

Fingerprint

Electron diffraction
Torsional stress
Molecular structure
nitrates
molecular structure
torsion
electron diffraction
Gases
vapor phases
methyl nitrate
Nitric Acid
Bond length
Carbon Monoxide
ethyl nitrate
nitric acid
Nitrogen
Microwaves
Geometry
microwaves
nitrogen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Molecular structure of ethyl nitrate from gas-phase electron diffraction and ab initio MO calculations. / Shishkov, Igor F.; Vilkov, Lev V.; Bock, Charles W.; Hargittai, I.

In: Chemical Physics Letters, Vol. 197, No. 4-5, 18.09.1992, p. 489-494.

Research output: Contribution to journalArticle

Shishkov, Igor F. ; Vilkov, Lev V. ; Bock, Charles W. ; Hargittai, I. / Molecular structure of ethyl nitrate from gas-phase electron diffraction and ab initio MO calculations. In: Chemical Physics Letters. 1992 ; Vol. 197, No. 4-5. pp. 489-494.
@article{f7898b1437ff42b595f67c5fabaade48,
title = "Molecular structure of ethyl nitrate from gas-phase electron diffraction and ab initio MO calculations",
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 ({\AA})) 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.",
author = "Shishkov, {Igor F.} and Vilkov, {Lev V.} and Bock, {Charles W.} and I. Hargittai",
year = "1992",
month = "9",
day = "18",
doi = "10.1016/0009-2614(92)85805-K",
language = "English",
volume = "197",
pages = "489--494",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4-5",

}

TY - JOUR

T1 - Molecular structure of ethyl nitrate from gas-phase electron diffraction and ab initio MO calculations

AU - Shishkov, Igor F.

AU - Vilkov, Lev V.

AU - Bock, Charles W.

AU - Hargittai, I.

PY - 1992/9/18

Y1 - 1992/9/18

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0001465375&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001465375&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(92)85805-K

DO - 10.1016/0009-2614(92)85805-K

M3 - Article

AN - SCOPUS:0001465375

VL - 197

SP - 489

EP - 494

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-5

ER -