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Discrimination between diastereoisomeric dipeptides by IR–UV double resonance spectroscopy and ab initio calculations by Ali G. Abo‐Riziq; John E. Bushnell; Bridgit Crews; Michael P. Callahan; Louis Grace; Mattanjah S. De Vries is a Physics and Astronomy article available to read on EtoBox.

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## Abstract We studied diastereoisomeric dipeptides, containing two chiral centers, by comparing ab initio calculations with laser desorption jet‐cooling experiments. We studied the hetero‐dipeptides LL–VF (L‐Val‐L‐Phe) and DL–VF and the homo‐dipeptides LL–FF (L‐Phe‐L‐Phe) and LD–FF. Changing one of the chiral centers in each molecule leads to changes in the spectra that can be used to distinguish between diastereoisomeric pairs. We observed three different conformers for LL–VF, four for DL–VF, two for LL–FF, and one for LD–FF. By comparing the results from IR–UV double resonant spectroscopy with ab initio calculations, we can draw conclusions about the conformational structures. At the same time, the experimental data serve as a test for the computational results. We discuss the possibilities and limitations of the interplay between theory and experiment. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

Who reads Discrimination between diastereoisomeric dipeptides by IR–UV double resonance spectroscopy and ab initio calculations?

Author

Ali G. Abo‐Riziq; John E. Bushnell; Bridgit Crews; Michael P. Callahan; Louis Grace; Mattanjah S. De Vries

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)