Structure and Properties of [8]BN-Circulenes: Inorganic Analogues of [8]Circulenes

Structure and properties of [8]­BN-circulenes are calculated using density functional theory (DFT) and time-dependent DFT (TD-DFT). Structurally they are similar to [8]­circulenes but exhibit different electronic and optical properties. For example, carbon circulenes emit in the visible region while BN-circulenes exhibit higher emission energies which fall in the UV region. Tuning of molecular properties was examined by derivatization of [8]­BN-circulenes, analogous to that in tetraoxa and tetrathio derivatives. Such materials may be used in optical devices and serve as an alternative to organic light-emitting devices (OLEDs). Absorption in the UV region by [8]­BN-circulenes suggests that such compounds may be an excellent candidate for UV-light protection