Torsional anharmonicity in the conformational analysis of tryptamine.
In this paper we calculate the relative conformer populations of the tryptamine molecule. Our approach combines high level electronic structure conformer energies with harmonic frequencies and an anharmonic treatment of the torsional motions using the torsional path integral Monte Carlo method. We h...
| Hauptverfasser: | , |
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| Format: | Journal article |
| Sprache: | English |
| Veröffentlicht: |
2007
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