Combined vibrational, conformational energy and electron diffraction studies of trans-2-decalone

• Published in: Journal of molecular structure 1974-01, Vol.21 (1), p.53-60
• Main Authors: Schubert, Wolfgang, Schäfer, Lothar, Pauli, George H.
• Format: Article
• Language: English
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/0022-2860(74)80030-X

The structure of trans-2-decalone was investigated by combined gas phase electron diffraction, conformational energy and vibrational analyses. In this study first the minimum energy conformations for trans-2-decalone were calculated by molecular mechanics techniques using a force field described in the literature; the same field and the minimum energy conformations were then used in subsequent vibrational analyses to calculate the mean amplitudes of vibration for each minimum energy conformation of trans-2-decalone; these mean amplitudes and the corresponding internuclear distances were then used to calculate theoretical electron diffraction radial distribution curves which were compared to the experimental curves. Four conformational energy minima were investigated with one or both rings in a chair or non-chair form. The results of the combined investigations indicate that the molecule exists in the conformation which has both rings in a distorted chair form.