[Zurück]

V. Delchev, H. Mikosch:
"Theoretical study of the hydrogen-bonded complexes of the serotonin-water/hydrogen peroxide";
Journal of Molecular Modeling, 12 (2006), 3; S. 272 - 280.

Eight H-bonded complexes between serotonin (5-hydroxytryptamine) and water/hydrogen peroxide were studied at the B3LYP and HF levels of theory, using 6-31+G(d) basis functions. Thermodynamic analysis was performed in order to find the most stable complex. The calculated bonding parameters showed that the most stable H-bonded complex is formed between serotonin and hydrogen peroxide by means of the intermolecular H-bond -H2N....H-OOH.

Ab initio calculations; Density functional calculations; Hydrogen-bonds; 5-Hydroxytryptamine; Serotonin

http://dx.doi.org/10.1007/s00894-005-0026-6

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