Vibrationally resolved electronic circular dichroism and circularly polarized luminescence spectra of a boron-fused double helicene: A theoretical study

Xu, Qiushuang; Liu, Yanli; Zhao, Xian; Chen, Shenghui; Li, Quanjing; Wang, Meishan

doi:10.1016/j.saa.2020.118132

Cited by 12 publications

(4 citation statements)

References 56 publications

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“…Thus, the experimental CD and CPL spectra were provided for BO -[5]helicene 34c together with the theoretical CD spectrum (Figure ), showing the typical helicene-type CE pattern, while no detailed investigation on the spectra was provided. The lowest-energy CD and CPL bands, including vibrational contributions, were further examined recently to address the mirror-symmetry breaking between the spectra . In addition, a chemical reduction in 34a was demonstrated to induce an increase in twisting in the doublehelicene structure .…”

Section: Double Heterohelicenesmentioning

confidence: 99%

Section: Double Heterohelicenesmentioning

confidence: 99%

“…The lowest-energy CD and CPL bands, including vibrational contributions, were further examined recently to address the mirror-symmetry breaking between the spectra. 150 In addition, a chemical reduction in 34a was demonstrated to induce an increase in twisting in the doublehelicene structure. 151 A π-extended version of 34, i.e., the [X]-type tetrabenzo derivative 35, was also prepared recently and the conformational change from its chiral to meso form upon adsorption on the gold surface was documented.…”

Section: Double Hetero[4]-and [5]helicenesmentioning

confidence: 99%

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Chiroptical Properties of Symmetric Double, Triple, and Multiple Helicenes

2021

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Helicenes have attracted considerable attention due to their inherent helical chirality and extended π-conjugation. Recently, rapid progress has been witnessed in the preparation of double, triple, quadruple, quintuple, and sextuple helicenes, where plural helicene moieties are symmetrically arranged in a single molecule. While synthetic efforts and X-ray crystallographic analyses devoted to these multiple helicenes and theoretical investigations on their isomerization and racemization behaviors have been relatively well documented and reviewed in the literature, the chiroptical properties of the multiple helicities have been somewhat overlooked. This review discourses the cumulative and systematic investigations on the chiroptical properties such as the circular dichroism (CD) and circularly polarized luminescence (CPL) of multiple helicenes. Although the number and structural variations of multiple helicenes reported to date have been fairly limited, this review overviews the current status of the chemistry of multiple helicenes from the viewpoint of chiroptical properties and provides insights into the design principle for advanced chiroptical materials through the proper arrangement of multiple helices, highlighting the impact of the molecular symmetry on the chiroptical responses.

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Section: Double Heterohelicenesmentioning

confidence: 99%

Section: Double Heterohelicenesmentioning

confidence: 99%

Section: Double Hetero[4]-and [5]helicenesmentioning

confidence: 99%

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Chiroptical Properties of Symmetric Double, Triple, and Multiple Helicenes

2021

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“…18 In a related computational study of double BO-pentahelicene, it was discussed that the mirror symmetry between the CD and CPL spectra breaks down due to the opposing HT effects between these spectra. [30] The theory for calculating vibronic effects associated with electronic transitions, including absorption, emission, CD, and CPL spectra, has been extensively described in previous study on substituted hexahelicenes. [18] Initially, we employed a methodology that relied on a time-independent (TI) approach.…”

Section: Comparison Of Vibronically Resolved Theoretical Cpl Spectra ...mentioning

confidence: 99%

Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes

Mori

2024

Angewandte Chemie

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The circularly polarized luminescence (CPL) spectra of S‐ and X‐shaped double helicenes exhibit distinct vibrational structures and overall shape variations. In this study, we conducted an in‐depth investigation into the vibronic effects influencing the CPL spectra of two double helicenes, namely DPC and DNH. Employing state‐of‐the‐art computations utilizing the FC‐HT1|VH model at the CAM‐B3LYP/def2‐TZVP level, we unveiled the paramount impact of Franck‐Condon (FC), Herzberg‐Teller (HT), and Duschinsky effects on their chiroptical responses. Our research underscores the pivotal role of structural deformations associated with the S1‐to‐S0 electronic transition in molding CPL spectra and wavelength‐dependent dissymmetry factor values, as well as the significance of HT effects in shaping and enhancing CPL responses. This extensive investigation not only advances our comprehension of the vibronic characteristics in configurationally distinct double helicenes but also offers valuable insights for the design of chiral molecules featuring controllable or finely‐tunable CPL responses.

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Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes

Mori

2024

Angew Chem Int Ed

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Vibrationally resolved electronic circular dichroism and circularly polarized luminescence spectra of a boron-fused double helicene: A theoretical study

Cited by 12 publications

References 56 publications

Chiroptical Properties of Symmetric Double, Triple, and Multiple Helicenes

Chiroptical Properties of Symmetric Double, Triple, and Multiple Helicenes

Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes

Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes

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