Conformational Isomerism in 1-Heptanal

Published

October 12, 2021

Author(s)

J M. Fisher, L H. Xu, R D. Suenram, Brooks H. Pate, K O. Douglass

Abstract

The rotational spectrum of 1-heptanal has been recorded over the 10 GHz to 22 GHz region using a pulsed-molecular-beam, Fourier transform microwave spectrometer. The spectrum has been analyzed using the jb95 spectral analysis program. The spectra of thirteen conformational isomers have been identified and assigned in the rich soup of observed transitions. Transitions of these isomers have relative intensities that are well above the intensity level of the onset of 13C isotopomers, which are a factor of 100 down in intensity. In addition to the above 13 isomers, two additional spectra were identified and assigned that belong to dimers that consist of 1-heptanal and one water molecule. In order to map the observed spectra to conformational geometries, high-level ab initio calculations have been carried out. All fifteen observed conformers have been associated with ab initio determined structure configurations. In general, the agreement in rotational constants and dipole intensity pattern between the ab initio results and the experimentally observed spectra is quite good.

Citation

Journal of Molecular Spectroscopy

Pub Type

Journals

Keywords

1-Heptanal, ab initio structure, conformational isomerism, Fourier transform microwave spectrum, molecular beam, molecular structure, rotational spectrum

Citation

Fisher, J. , Xu, L. , Suenram, R. , Pate, B. and Douglass, K. (2021), Conformational Isomerism in 1-Heptanal, Journal of Molecular Spectroscopy (Accessed March 13, 2025)