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Electronic Structure, Aromaticity and Optical Properties of Dehydro[10]annulene

Von Wiley-VCH zur Verfügung gestellt

Dehydro[10]annulene has recently been prepared experimentally and is considered to be a highly rigid structure with planar properties. In this paper, the electronic structure and bonding properties of dehydro[10]annulene have been studied by means of molecular orbital (MO), density of states (DOS), bond order (BO) and interaction region indicator (IRI). The delocalization properties of out-of-plane and in-plane π-electrons (πout- and πin-electrons) of the bond region are studied by using localized orbital location (LOL). The anisotropy of the induced current density (AICD), iso-chemical shielding surface (ICSS) and anisotropy of the gauge including magnetically induced current method (GIMIC) were used to investigate the molecular response to external magnetic field, including the induced ring current and the magnetic shielding properties. The results show that the electron delocalization of dehydro[10]annulene is mainly contributed by πout system. The apparent clockwise current in the πout system proves that dehydro[10]annulene is πout aromatic. Finally, the photophysical properties and (hyper)polarizability of dehydro[10]annulene were studied by TD-DFT calculation. The results show that dehydro[10]annulene has strong local excitation properties. Its (hyper)polarizability decreases with the increase of frequency and has the characteristics of nonlinear anisotropy.

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