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Torsional anharmonicity in the conformational analysis of tryptamine.

Abstract:

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 have developed a 3-D potential energy surface as a function of the torsional coordinates at the B3LYP/6-31+G(d) level using 2535 grid points. Eight conformers of tryptamine were found to be signific...

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Publication status:
Published

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Publisher copy:
10.1039/b615660f

Authors


Sturdy, YK More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
Physical chemistry chemical physics : PCCP
Volume:
9
Issue:
17
Pages:
2065-2074
Publication date:
2007-05-05
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
URN:
uuid:6e362507-34f5-4581-afcb-109051fe4826
Source identifiers:
33835
Local pid:
pubs:33835

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