Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395251 | Computational and Theoretical Chemistry | 2011 | 5 Pages |
Abstract
The prediction accuracy of density functional theory (DFT) has been investigated for the calculation of harmonic vibrational frequencies of natural, protected amino acids and dipeptides in solution within two implementations of polarizable conductor continuum model (CPCM). A training set of 20 amino acids and dipeptides has been used to establish mode-specific local scaling factors for the carboxylate stretches, the amide I and symmetric bending mode of ammonium group. With the new implementation of the PCM cavity based on a continuous apparent surface charge formalism, it has been found that these modes can be simulated with typical prediction errors of ca. 10Â cmâ1. This approach should thus be able to provide conformer assignments of biomimetic molecules from their infrared spectra in solution.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Yves Bouteiller, Jean-Christophe Poully, Gilles Grégoire,