Publications by authors named "Pascale Jaudon"
J Chem Theory Comput
May 2006
Article Synopsis
- The study of serotonin (5-HT) using quantum chemistry revealed six stable conformations based on the dihedral angles of its ethylamine side chain and 5-hydroxyl group, categorized as +gauche (Gp), -gauche (Gm), and anti (At).
- Further analysis of the GmGp, GmGm, and GmAt forms indicated unique vibrational characteristics, showing an N-H stretch mode in the GmGp and GmGm conformers tied to nonbonded interactions with the indole ring.
- Lastly, the research highlighted the significance of cation-π interactions and demonstrated that GmGm is less stable than GmGp due to increased exchange repulsion and
