Infrared spectra of ovalene (C32H14) and hydrogenated ovalene (C32H15˙) in solid para-hydrogen

Literature Information

Publication Date 2016-09-22
DOI 10.1039/C6CP05701B
Impact Factor 3.676
Authors

Masashi Tsuge, Mohammed Bahou, Yu-Jong Wu, Louis Allamandola


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Abstract

We report the infrared (IR) spectra of ovalene (C32H14) and hydrogenated ovalene (C32H15˙) in solid para-hydrogen (p-H2). The hydrogenated ovalene and protonated ovalene were generated from electron bombardment of a mixture of ovalene and p-H2 during deposition of a matrix at 3.2 K. The features that decreased with time have been previously assigned to 7-C32H15+, the most stable isomer of protonated ovalene (Astrophys. J., 2016, 825, 96). The spectral features that increased with time are assigned to the most stable isomer of hydrogenated ovalene (7-C32H15˙) based on the expected chemistry and on a comparison with the vibrational wavenumbers and IR intensities predicted by the B3PW91/6-311++G(2d,2p) method. The mechanism of formation of 7-C32H15˙ is discussed according to the observed changes in intensity and calculated energetics of possible reactions of H + C32H14 and isomerization of C32H15˙. The formation of 7-C32H15˙ is dominated by the reaction H + C32H14 → 7-C32H15˙, implying that, regardless of the presence of a barrier, the hydrogenation of polycyclic aromatic hydrocarbons occurs even at 3.2 K.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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