Vibrational and conformational analysis of n-propylamine by means of i.r. spectroscopy and ab initio MO calculations

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Abstract

The gas-phase i.r. absorption spectra of normal and amino-deuterated n-propylamine were observed. Most of the observed bands were assigned with the help of ab initio MO calculations for the normal frequencies. The ab initio force constants were scaled to fit the observed spectrum by a least squares method. The existence of five rotational isomers is suggested from an analysis of the NH2wagging and torsion bands. The gauche-conformers about the CN axis are found to occupy about 70 % of all n-propylamine molecules, and the gauche-conformers about the CC axis are found to be more abundant than the trans-conformers. © 1987.

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Sato, N., Hamada, Y., & Tsuboi, M. (1987). Vibrational and conformational analysis of n-propylamine by means of i.r. spectroscopy and ab initio MO calculations. Spectrochimica Acta Part A: Molecular Spectroscopy, 43(7), 943–954. https://doi.org/10.1016/0584-8539(87)80247-7

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