Theoretical Study on the Hydrogen Bonding Interactions in Complexes of 5-Hydroxytryptamine with Water

被引：4

作者：

Guo, Lingfei ^{[1
]}

Huang, Zhengguo ^{[1
]}

Shen, Tingting ^{[1
]}

Ma, Lingling ^{[1
]}

Niu, Xiqian ^{[1
]}

机构：

[1] Tianjin Normal Univ, Tianjin Key Lab Struct & Performance Funct Mol, Key Lab Inorgan Organ Hybrid Funct Mat Chem, Minist Educ,Coll Chem, Tianjin 300387, Peoples R China

来源：

CHINESE JOURNAL OF CHEMISTRY | 2013年 / 31卷 / 08期

关键词：

natural bond orbital (NBO); quantum theory of atoms in molecules (QTAIM); localized molecular orbital energy decomposition analysis (LMO-EDA); hydrogen bond; DENSITY-FUNCTIONAL THEORY; MOLECULAR-INTERACTIONS; SEROTONIN; ADRENALINE;

D O I：

10.1002/cjoc.201300192

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 C4H5(5-HT)center dot center dot center dot O-w 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.

引用

页码：1079 / 1086

页数：8

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