Unravelling the nature of a toluene–fumaronitrile complex
Literature Information
Andrzej J. Kałka, Mateusz Z. Brela, Andrzej M. Turek
In this research, the occurrence and anomalous increase of an additional absorption band observed in the spectrum of fumaronitrile dissolved in toluene are explained and characterized. The formation of a stable ground-state complex between these two molecules is evidenced by both experimental and theoretical studies. TD-DFT calculations show that the presence of an unexpected signal in the absorption spectra originates from the photoinduced intermolecular charge-transfer process occurring within this system. The mechanism and the efficiency of the adduct formation were investigated using both spectral measurements (UV-Vis, IR) and quantum-mechanical calculations (DFT). The influence of the solvent polarity on the complex stability was also evaluated. Since the forces responsible for the adduct formation turn out to be of a rather weak, dispersive character, the related equilibrium stability constant is relatively low and becomes even lower with the increase in solvent polarity. Finally, the system was analyzed for the expected fluorescence emission of the resulting complex, but none was observed.
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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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