Scientific article
English

The conformational equilibrium of CH3CH2CH2NH3+: Raman study in solution and ab initio calculations

Published inJournal of molecular structure, vol. 196, no. 11, p. 69-78
Publication date1989
Abstract

Temperature-dependent Raman measurements of n-propylammonium chloride solutions in water, concentrated hydrochloric acid and methanol yield experimental gauche-trans enthalpy differences of 0.21 ± 0.13, 0.51 ± 0.26 and 0.37 ± 0.11 kcal mol−1, respectively. Raman spectra in different aqueous solutions show that the gauche-trans equilibrium in solution is affected by the total chloride concentration. The gauche-trans enthalpy difference for CH3CH2CH2NH3+ is found by 4-31G ab initio calculations to be 0.26 kcal mol−1.

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Citation (ISO format)
HAGEMANN, Hans-Rudolf, BILL, Hans, MAREDA, Jiri. The conformational equilibrium of CH3CH2CH2NH3+: Raman study in solution and ab initio calculations. In: Journal of molecular structure, 1989, vol. 196, n° 11, p. 69–78. doi: 10.1016/0022-2860(89)85006-9
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Journal ISSN0022-2860
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