Abstract
It is well established that chiroptical responses, based on the unique reaction to circularly polarized light by chiral non-racemic systems, are sensitive to the stereochemistry of the featuring systems. This behavior has promoted the use of chiroptical spectroscopies as a mandatory tool in the structure determination of molecules for decades. Recently, the higher sensitivity of chiroptical techniques compared to the conventional UV/Vis absorption and fluorescence spectroscopies or electrochemistry has awakened much interest in the development of chiroptical everyday applications. While chiroptical responses could be predicted by ab initio calculations, large systems calculated at a high level of theory may have an important computational cost; therefore, more intuitive methods are desired to design systems with tailored chiroptical responses. In this regard, the exciton chirality method has been often used in conformationally stable systems incorporating at least two independent chromophores. Taking this method into consideration, in our previous work, we described the chiroptical symmetry analysis (CSA) based on symmetry selection rules. To explore the scope of the CSA, herein we perform the chiroptical symmetry analysis of diverse trianglimines and draw general conclusions to assist on the design of chiroptical systems with high symmetry.
Highlights
An object is chiral when it is non-superimposable with its mirror-image [1]
The comparison of chiroptical symmetry analysis (CSA) and time-dependent density functional theory (TD-DFT) shows the reliability of the exciton coupling for the prediction of the main features of the ECD
CSA of 1 assist in understanding how the EDTM of the allowed transitions are oriented with respect to the system
Summary
An object is chiral when it is non-superimposable with its mirror-image [1]. Examples presenting this property vary from macroscopic such as screws or spiral staircases to microscopic i.e., nanoparticles [2] and molecules [3] among others. We previously revised the chiroptical symmetry desired for designing powerful chiroptical systems [19] In this respect, we previously revised the analysis (CSA) for systems with three and four chromophores [20]. The main scope of this approach is chiroptical symmetry analysis (CSA) for systemssystems with three and than four predicting chromophores [20]. Like EC, CSA provides the sense of chirality of the hand, different parameters (i.e., rotatory strength or energy difference between allowed transitions) can responding system. Considering the as well as taking advantage of the experimental and simulated ECD reported by Szymkowiak et al [21], conformational stability typically presented by trianglimines as well as taking advantage of the in this work, weand perform the chiroptical symmetry analysisetfor.
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