Preferred conformers in 3-aminopropanol have been determined by using the quantum-mechanical PCILO method. The results indicate two conformers for the molecule and both of them are stabilized due to intramolecular hydrogen bonding between O−H and N of the amino group. One of the conformers has been observed experimentally by microwave spectroscopy in excellent agreement with the theoretical prediction. The important implication of this result is that the preferred conformations of a molecule can be theoretically predetermined and transitions corresponding to the calculated conformers should be looked for in microwave spectroscopy. This will result in reducing the difficult and time-consuming efforts of scanning the microwave spectrum in wide frequency ranges.
Volume 134, 2022
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