Electronic transitions in the IR: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes
文献信息
Jennifer L. Weisman, Timothy J. Lee, Doug M. Hudgins, Lou J. Allamandola, Charles W. Bauschlicher Jr., Martin Head-Gordon
We present the argon matrix isolated and theoretical spectra of the dibenzo[fg,op]tetracene, dibenzo[hi,uv]hexacene and dibenzo[jk,a1b1]octacene ions. Low-lying electronic absorptions are observed experimentally with significant intensity in the radical anion species. These electronic features in the IR region are confirmed with time dependent density functional theory calculations. We investigate the origin of these IR electronic transitions with orbital mixing considerations.
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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.














