Excited-state N–H⋯S hydrogen bond between indole and dimethyl sulfide: time-dependent density functional theory study

Literature Information

Publication Date 2011-07-25
DOI 10.1039/C1CP20729F
Impact Factor 3.676
Authors

Yufang Liu, Kai Jiang, Deheng Shi, Jinfeng Sun


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Abstract

The intermolecular hydrogen bond N–H⋯S between indole and dimethyl sulfide is theoretically investigated. The formation of N–H⋯S hydrogen bonds between indole and dimethyl sulfide in ground and excited states is confirmed by the analysis of geometric structure, Mulliken charge, and infrared spectra. The result shows that the S1 state of hydrogen bonded indole–Me2S is mainly a charger transfer state, while the S2 state is a local excited state and also the state corresponding to the experiment. More importantly, it is demonstrated that the intermolecular hydrogen bond N–H⋯S of indole–Me2S is strengthened in the S1 and S2 states compared to that in ground state. Moreover, the strengthening of intermolecular N–H⋯S hydrogen bond in excited state induces the fluorescence emission peak of indole shifts to the red. These findings may provide insights for further study of N–H⋯S hydrogen bonds existing in many biomolecular systems.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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.

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