Designing a Propellane‐based Nonlinear Optically Active System Absorbing in Three Different Wavelength Regions

The aim of this work is to demonstrate the possibility of using propellane in designing a molecule that can absorb in three different wavelength regions and their nonlinear optical (NLO) activity can be fine‐tuned by varying the three wings. We considered 22 tailor‐made propellane derivatives consis...

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Bibliographic Details
Published in:Chemphyschem 2022-12, Vol.23 (24), p.e202200529-n/a
Main Authors: Rajput, Swati Singh, Alam, Mehboob
Format: Article
Language:English
Subjects:
Animals
Nonlinear optics
Optical activity
Optical properties
Optical Rotation
organic ring systems
Orientation effects
propellane
RI-CC2
two-photon absorption
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Summary:The aim of this work is to demonstrate the possibility of using propellane in designing a molecule that can absorb in three different wavelength regions and their nonlinear optical (NLO) activity can be fine‐tuned by varying the three wings. We considered 22 tailor‐made propellane derivatives consisting of phenyl, naphthyl, and biphenyl wings for this purpose. Using the state‐of‐the‐art linear and quadratic response methods within TD‐DFT and RI‐CC2 theories and a suitable generalized few‐state model that quantifies the effect of orientation of different transition moments on NLO properties, we discussed how and why the linear and nonlinear optical activity of propellane vary when the three wings are assembled successively to construct a full‐propellane. Propellane consists of three wings separated by a saturated common C−C linkage. This makes it an ideal system to design a molecule that can absorb in three different wavelength regions, each corresp‐onding to one of the wings. Additionally, if the wings are chosen to be nonlinear optically active then it can pave a path to design an interesting nonlinear optically active material.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.202200529