期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 23, 页码 7414-7421出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp060522m
关键词
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Detailed spectroscopic characterization of D-3d-C60Cl30, including IR, Raman, UV-vis absorption, and fluorescence spectra, is presented for the first time. Assignment of the vibrational spectra is proposed on the basis of density functional theory computations. Electronic structure and excitations of C60Cl30 and other [18]trannulenes are studied theoretically with the use of time-dependent density functional theory and time-dependent Hartree-Fock approximation. Assignment of the low-energy part of electronic spectra of C-60-based [18] trannulenes is given and importance of the interactions between trannulene moiety and remaining pi-subsystems in these molecules is established.
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