Electronic and vibrational structure of bucky bowl

Baba, Masaaki

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https://hdl.handle.net/2142/104574 Copy

Description

Title

Electronic and vibrational structure of bucky bowl

Author(s)

Baba, Masaaki

Contributor(s)

• Lee, Yuan-Pern
• Sundararajan, Pavithraa
• Tsuge, Masashi
• Sakurai, Hidehiro
• Misono, Masatoshi
• Kanaoka, Ayumi

Issue Date

2019-06-19

Keyword(s)

• Electronic structure
• Potential energy surfaces

Abstract

Bucky bowl is the molecule of nonplanar polycyclic aromatic hydrocarbons. We analyzed the vibronic sructure in the S$_1$ $\leftarrow$ S$_0$ fluorescence excitation spectra of jet-cooled sumanene and corannulene. The spectrum is congested with a large number of vibronic bands, which are mostly assigned to out-of-plane vibrational modes. The S$_1$ state of corannulene is identified to $^1$E$_2$ by the normal mode analysis, which is consistent with the result of SAC-CI calculation. The excitation energy of $^1$A$_2$ state was lower than that of the $^1$E$_2$ state by the TD-DFT method. The isolated corannulene molecule is considered to be a normal pentagon with considerable out-of-plane distortion ($C_{5v}$). We observed the IR spectrum of corannulene in solid $para$-H$_2$, which also indicates that the moelcule has a structure with five-fold symmetry in the S$_0$ state. We found the IR bands originated from protonated corannulene molecules, which are produced by the chemical reaction with a proton. \\[-1mm] \begin{flushleft} [1] P. Sundararajan, M. Tsuge, M. Baba, and Y.-P. Lee, ACS Earth Space Chem. {\bf 2}, 1001 (2018) \\[1mm] [2] S. Kunishige, M. Baba, H. Sakurai, et al., J. Chem. Phys. {\bf 139}, 044313 (2013) \end{flushleft}

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/104574

DOI

https://doi.org/10.15278/isms.2019.WD07

Copyright and License Information

Copyright 2019 Masaaki Baba

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