Intramolecular charge-transfer properties of a molecule with a large donor group: the case of 4′-(pyren-1-yl)benzonitrile
文献信息
J. Dobkowski, W. Rettig, J. Waluk
Picosecond transient absorption, nanosecond fluorescence decays, stationary absorption, and fluorescence spectra have been recorded in different solvents at various temperatures for 4′-(pyren-1-yl)benzonitrile (Py-BN) and compared with corresponding data for two structurally similar compounds: 4′-(pyren-1-yl)-N,N-dimethylaniline (Py-DMA) and 4′-(pyren-1-yl)acetophenone (Py-BK). Quantum chemical and molecular mechanics calculations were performed for Py-BN in order to monitor variations in the electronic transitions, energies, oscillator strengths, and dipole moments upon changing the molecular geometry by twisting the pyrenyl group with respect to the benzonitrile subunit. Both experimental results and quantum chemical calculations indicate that after excitation Py-BN relaxes by mutual twisting of the two subunits towards a more planar geometry.
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来源期刊
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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