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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
Subject(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}
Issue Date:2019-06-19
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104574
DOI:10.15278/isms.2019.WD07
Rights Information:Copyright 2019 Masaaki Baba
Date Available in IDEALS:2019-07-15
2020-01-25


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