Vibrational CD study on the solution phase structures of the MacMillan catalyst and its corresponding iminium ion
Literature Information
Tino P. Golub, Christian Merten
We demonstrate that VCD spectroscopy can reveal insights into the conformational preferences of the iminium ion obtained from MacMillan's imidazolidinone catalyst. For both the isolated and in situ generated iminium ion, the comparison of experimental and computed VCD spectra directly confirms that conformer 2b (“Houk-conformer”) is the dominant structure in solution. This conclusion is reached without any in-depth interpretation of the spectroscopic data, just by visual comparison of the spectral signatures. For the parent catalyst 1 and its salts 1·HCl and 1·HClO4, we report a comprehensive analysis of the conformational preferences in two solvents. VCD spectroscopy is subsequently shown to be able to reveal small conformational changes induced by solute–solvent and solute–anion interactions.
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Physical Chemistry Chemical Physics

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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