Unravelling hydrogen bonding interactions of tryptamine–water dimer from neutral to cation

文献情報

出版日 2017-08-04

DOI 10.1039/C7CP03491A

インパクトファクター 3.676

著者

Zongyuan Liu, Carl O. Trindle, Quanli Gu, Wei Wu, Peifeng Su

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要旨

The neutral and cationic forms of tryptamine–water dimer present a variety of noncovalent interactions. To characterize these interactions, a series of complementary methods, including the quantum theory of atoms in molecules, noncovalent interaction plots, natural bond orbital analysis, and energy decomposition analysis, were used. For the first time, the existence of the three intermolecular H-bonds in the conformer-locked tryptamine–water dimer A–H2O are identified, highlighting a single water's role as one proton donor and two proton acceptors as it binds to tryptamine. Furthermore, upon threshold ionization of the A–H2O dimer, the network of the three intermolecular H-bonds is indeed preserved while the individual H-bonds’ binding strengths are subject to change; this is attributed to the existence of the optically accessible minimum energy isomer A+–H2O in the cation. In addition, it is found that the global minimum energy isomer H+–H2O contains a single intermolecular H-bond, but is more stable, by ca. 3 kcal mol−1, than the local minimum energy isomer A+–H2O; this is due to the stronger intramolecular interaction of H+–H2O as opposed to A+–H2O.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Unravelling hydrogen bonding interactions of tryptamine–water dimer from neutral to cation

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