CPL calculations of [7]helicenes with alleged exceptional emission dissymmetry values

Abstract

Any device based on circularly polarized light (CPL)-emitting materials requires a high degree of circular polarization, quantified through the dissimmetry factor glum and related quantities such as the CPL brightness....

Boosting quantum yields and circularly polarized luminescence of penta- and hexahelicenes by doping with two BN-groups

“…81 Due to the good reproduction of the experimental transition energies, we made use of the same level of theory as applied previously, although several recent studies reveal the accurate prediction of | g abs | and | g lum | values by using long-range corrected functionals (see ESI, Section 7.7†). 82–84…”

A highly fluorescent bora[6]helicene exhibiting circularly polarized light emission

“…In line with the findings of Tanaka et al for a wide range of organic chiral emitters, 28 the g lum values of 1 are slightly smaller than their corresponding g abs values with a value of 1.4 × 10 −3 as is typical of small organic molecules. 28,29…”

Unveiling All‐Optical Switching Phenomenon in Anthracene Derivatives: A Comprehensive Study on Optical and Nonlinear Optical Multifunctionality

“…The electronic properties were characterized by computations of the vertical absorption and emission spectra, which were obtained using the time‐dependent density functional theory (TDDFT/PBE0), [ 50 ] and by including the state‐specific (SS) corrected linear response (cLR) approach. [ 51 ] The dipole moments and polarities of the charge‐transfer state (CT) were evaluated by numerical differentiation of the excitation energies ( E ) in the presence of an electric field F of 0.001 a.u. strength: $$$$\begin{eqnarray} {{\Delta}}{{\mu }_i} = \mu _i^{CT} - \mu _i^{GS} = \frac{{{{E}^{CT}}\left( { + {{F}_i}} \right) - {{E}^{CT}}\left( { - {{F}_i}} \right)}}{{ - 2{{F}_i}}} - \frac{{{{E}^{GS}}\left( { + {{F}_i}} \right) - {{E}^{GS}}\left( { - {{F}_i}} \right)}}{{ - 2{{F}_i}}}\nonumber\hspace*{-10pt}\\ \end{eqnarray}$$$$where i stands for the Cartesian component of the dipole moment difference.…”