Electronic Structure and Spectroscopic Studies of D 3 d -C60Cl30, a Chlorofullerene with a [18]Trannulene Ring, and Its Relation to Other [18]Trannulenes

Detailed spectroscopic characterization of D 3 d -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 C60-based [18]trannulenes is given and importance of the interactions between trannulene moiety and remaining π-subsystems in these molecules is established.