Theoretical Investigation On The Nonlinear Optical Properties Of Mobious-based Systems

It has become a hot topic to find new nonlinear optical (NLO) materials withstrong nonlinear optical properties and quick response behavior, owing to its potentialapplications in modern laser technology, optical communication, optical computer,optical information processing and so on.Due to its unique one-side and one-edge structure and the unique conjugationcharacteristics, the fascinating M bious strip has been got considerable researchers’attention in many fields. We take [8]MC as an example in this theme, by designing aseries of [8]MC systems with a mixed π bridge, which is decorated by the–(CH=CH)x–chain linked with the donor NH2or acceptor NO2group，and NLO properties of[8]MC-based under the D–π–A framework has been investigated. We find thatemploying the novel concept of a mixed π-conjugated bridge can significantlyincrease the NLO response of MC-based system, the main contributions are asfollows:1、 By investigating a series of [8]MC systems decorated by–(CH=CH)x–NH2/NO2chain, we find that constructing a M bius cyclacene(MC) chain framework can significantly increase the first hyperpolarizabilities ofMC-based systems under the D π A framework, indicating that the substituent site ofthe modified chain can play a crucial role in increasing the β0values.2、 Extending the substituent chains–(CH=CH)x–NH2/NO2(x=2~12) canbring a monotonic increase of β0value of the [8]MC–n–(CH=CH)x–NH2/NO2(x=2~12)（4.48×103~9.87×105au）, which are much larger than the corresponding thoseof H (CH=CH)x+2NH2/NO2series(1.06×103~1.43×105au).3、The β0values of [8]MC–10–(CH=CH)x–NO2(x=3~12) series with theelectron-withdrawing NO2in the range of1.07×104~9.87×105au, which are muchlarger than the parallel [8]MC–12–(CH=CH)x–NH2series with electron-donating NH2 the range of8.54×103~1.17×105au.These fascinating findings can provide new ideas and valuable information forthe new types of NLO materials based on M bious cyclacenes.