Abstract:A DFT study was carried out to explore the properties of two nonplanar π-conjugated systems that share dibenzo[a,e]-cyclooctatetraene (DBCOT) as a fundamental element. These systems were presented as molecules with potential use as tweezers and in optoelectronic applications due to their expected nonlinear optical (NLO) effects. Structure optimizations, TD-DFT calculations, and molecular orbitals and topological analysis were performed for both structures with and without the Na cation. This alkali cation was … Show more
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