The molecular structure of cycloheptane: An electron diffraction study
- 1 January 1979
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 70 (1) , 425-428
- https://doi.org/10.1063/1.437205
Abstract
The molecular structure of cycloheptane (C7H14) has been investigated in the gas phase by electron diffraction. Diffraction intensities can be explained by a twist–chair/chair mixture with an abundance of 76(6) % for the twist–chair conformation at 310°K. Using the nomenclature of J. Cremer and J. A. Pople [J. Am. Chem. Soc. 97, 1354 (1975)] the puckering coordinates were found to be q2=0.529 Å, q3=0.645 Å for the twist–chair and q2=0.487 Å, q3=0.715 Å for the chair form. Other geometrical parameters are: C–C=1.538 Å, C–H=1.112 Å, &C–C–C aver.=115.3° (twist–chair) and 113.5° (chair). Experimental geometries and vibrational amplitudes agree well with those obtained from force field calculations.Keywords
This publication has 20 references indexed in Scilit:
- Conformational structure and energy of cycloheptane and some related oxepanesJournal of the American Chemical Society, 1977
- Vibrational spectra, conformations, and potential functions of cycloheptane and related oxepanesJournal of the American Chemical Society, 1977
- The pseudorotation of cycloheptane. II. The crystal structure of calcium cycloheptanecarboxylate pentahydrateActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1977
- Molecular structure of benzeneJournal of Molecular Structure, 1976
- The pseudorotation of cycloheptane—ITetrahedron, 1975
- General definition of ring puckering coordinatesJournal of the American Chemical Society, 1975
- Conformations of cycloheptaneJournal of the American Chemical Society, 1975
- Molecular geometry. V. Evaluation of functions and conformations of medium ringsJournal of the American Chemical Society, 1967
- Zur absoluten Präzisionsbestimmung von Gitterkonstanten mit Elektroneninterferenzen am Beispiel von Thallium-(I)-ChloridZeitschrift für Naturforschung A, 1964
- Molecular Geometry. I. Machine Computation of the Common RingsJournal of the American Chemical Society, 1961