Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590675 | Journal of Molecular Structure: THEOCHEM | 2005 | 8 Pages |
Abstract
5-Hydroxytryptamine (serotonin, 5-HT) is a hormone and a neurotransmitter found in the central nervous system. The conformational flexibility of the alkyl side chains in 5-HT plays an important role in its binding to receptor sites. The FTIR spectra of 5-hydroxytryptamine in solution and as a solid form were obtained in the range of 4000-400Â cmâ1. Geometry optimization based on molecular mechanics (using MM+ force field), semi-empirical quantum mechanical calculations (using AM1, PM3 and MINDO) and HF and B3LYP levels using the 3-21G and 6-31(d) basic sets were performed. The calculated geometric parameters were compared to the corresponding X-ray structure of 5-hydroxytryptamine. For the optimized structures by semi-empirical, ab initio and DFT calculations, vibrational spectra were also generated. The assignments of the observed bands corresponding to 5-HT were made on the basis of such calculation and the comparison with related molecules.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sevgi Bayarı, Semran Saglam, Hasan F. Ustundag,