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- Title
Theoretical Study on the Hydrogen Bonding Interactions in Complexes of 5-Hydroxytryptamine with Water.
- Authors
Guo, Lingfei; Huang, Zhengguo; Shen, Tingting; Ma, Lingling; Niu, Xiqian
- Abstract
The energies, geometries and harmonic vibrational frequencies of 1:1 5-hydroxytryptamine-water (5-HT-H2O) complexes are studied at the MP2/6-311++G(d,p) level. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM) analyses and the localized molecular orbital energy decomposition analysis (LMO-EDA) were performed to explore the nature of the hydrogen-bonding interactions in these complexes. Various types of hydrogen bonds (H-bonds) are formed in these 5-HT-H2O complexes. The intermolecular C4H55-HT···Ow H-bond in HTW3 is strengthened due to the cooperativity, whereas no such cooperativity is found in the other 5-HT-H2O complexes. H-bond in which nitrogen atom of amino in 5-HT acted as proton donors was stronger than other H-bonds. Our researches show that the hydrogen bonding interaction plays a vital role on the relative stabilities of 5-HT-H2O complexes.
- Subjects
HYDROGEN bonding; SEROTONIN; QUANTUM theory of the atom; MOLECULAR orbitals; PROTONS; CENTRAL nervous system; BODY temperature regulation; IONIZATION (Atomic physics)
- Publication
Chinese Journal of Chemistry, 2013, Vol 31, Issue 8, p1079
- ISSN
1001-604X
- Publication type
Article
- DOI
10.1002/cjoc.201300192