Interaction in the indole⋯imidazole heterodimer: structure, Franck–Condon analysis and energy decomposition

Literature Information

Publication Date 2014-04-29
DOI 10.1039/C4CP01360C
Impact Factor 3.676
Authors

J. Grant Hill, Aloke Das


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Abstract

The complex of indole and imidazole has been studied using a combination of theoretical chemistry techniques, with the relevant calculations compared to existing experimental resonant two-photon ionisation data. Results of fitted multidimensional Franck–Condon simulations based on ground and excited state geometry optimizations and harmonic vibrational frequencies confirm that the V-shaped herringbone structure is that observed by experiment. The ground state interaction energy of these important biomolecular building blocks has been evaluated at a benchmark quality level using explicitly correlated coupled cluster theory, and the V-shaped structure is shown to be approximately 2 kcal mol−1 more strongly bound than other possible conformers. The non-covalent interaction energy is decomposed into physical components using symmetry-adapted perturbation theory and it can be seen that although electrostatics dominate the interaction, dispersion plays a vital role in determining the optimal geometry.

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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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