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Theoretical study of the hydrogen-bonded complexes serotonin–water/hydrogen peroxide

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Abstract

Eight H-bonded complexes between serotonin (5-hydroxy-tryptamine) and water/hydrogen peroxide were studied at the B3LYP and HF levels of theory, using the 6-31+G(d) basis set. A 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.

Theoretical study of the hydrogen-bonded supersystems serotonin-water/hydrogen peroxide

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Acknowledgments

One of us (VBD) thanks the Fund of Scientific Researches at the University of Plovdiv.

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Authors and Affiliations

  1. Department of Physical Chemistry, University of Plovdiv, Plovdiv, Bulgaria

    Vassil B. Delchev

  2. Institute of Chemical Technologies and Analytics, Technical University Vienna, Getreidemarkt 9, 1060, Wien, Austria

    Hans Mikosch

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  1. Vassil B. Delchev
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  2. Hans Mikosch
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Correspondence to Vassil B. Delchev.

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Delchev, V.B., Mikosch, H. Theoretical study of the hydrogen-bonded complexes serotonin–water/hydrogen peroxide. J Mol Model 12, 272–280 (2006). https://doi.org/10.1007/s00894-005-0026-6

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  • DOI: https://doi.org/10.1007/s00894-005-0026-6

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