Constructing a mixed π-conjugated bridge to effectively enhance the nonlinear optical response in the Mobius cyclacene-based systems

摘要

Using density functional theory computations, employing the concept of a mixed ir-conjugated bridge can effectively improve the first hyperpolarizability (βo) of Mobius cyclacene (MC)-based systems with a D-π-A framework. This mixed π-conjugated bridge is constructed by applying a -(CH=CH)_X-NH2 or -(CH=CH)_x-NO2 chain to modify [8]MC, which can lead to a considerable βo value (e.g. [8]MC-(CH=CH)_(12)-NO2 (9.87 × 10~5 au) with only a certain chain length), much larger than the sole [8]MC (261 au) and the corresponding NH2/NO2-modified polyethylene chain with the same it-conjugated length.