TY - JOUR
T1 - Discrimination between diastereoisomeric dipeptides by IR-UV double resonance spectroscopy and ab initio calculations
AU - Abo-Riziq, Ali G.
AU - Bushnell, John E.
AU - Crews, Bridgit
AU - Callahan, Michael P.
AU - Grace, Louis
AU - De Vries, Mattanjah S.
PY - 2005/11/15
Y1 - 2005/11/15
N2 - 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.
AB - 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.
KW - Ab initio calculations
KW - Diastereoisomers
KW - IR-UV double resonance spectroscopy
KW - R2PI
KW - UV-UV hole burning
UR - http://www.scopus.com/inward/record.url?scp=30544432009&partnerID=8YFLogxK
U2 - 10.1002/qua.20719
DO - 10.1002/qua.20719
M3 - Article
AN - SCOPUS:30544432009
SN - 0020-7608
VL - 105
SP - 437
EP - 445
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 4
ER -