Abstract
In this study, the effects of the external electric field (EEF) on osmabenzyne in the ground (S0) and first excited singlet (S1) states are investigated using the hybrid density functional MPW1PW91. The first singlet excited state is determined by the time-dependent density functional theory. Variations in the structure, dipole moment, electronic spatial extent, and aromaticity of the title complex are compared in the presence and absence of EEF. In addition, rotation constants, electron-donating (ω–) and electron-accepting (ω+) powers are calculated. The para-delocalization index is used to investigate the aromaticity in these systems.
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