Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

Abstract

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UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV–Vis Spectra

“…Thus, it will enable chemists to more rapidly and reliably identify compounds with the desirable UV–Vis spectra. It could have applications for new compound discovery (e.g., prediction of dye colors), organic chemistry reaction monitoring, phototoxicity prediction, and numerous other important chemistry applications. − We have also shown that alternative spectrum comparison measures such as DTW may help in the assessment of the observed and predicted spectra. These scores may be used in the future as elements of machine learning algorithm cost functions.…”

“…Ab initio time dependent-density functional theory (TD-DFT) calculations are often used to predict the electronic absorption spectra or the wavelengths of maximum absorbance (λ max ) for compounds to aid in numerous applications. ,− Such quantum chemistry approaches have been developed for decades with only modest success in spectrum prediction (Table S1). Hence, efficient and accurate UV spectrum prediction is still an unsolved problem.…”

Circularly Polarized Luminescence of Some [2]Paracyclo[2](5,8)quinoliphane Derivatives with Planar and Central Chirality

“…In particular, for paracyclophane [32] L b (that is to say, the two locally excited L b states [33] ) is at lower energy than L a . Previous studies on two catacondensed aromatic rings show that naphthalene and some substituted derivatives thereof exhibit L b at lower energy than L a and this fact is accounted for at the RI-CC2 level of theory [28] and difficult to represent by TD-DFT, [34] in other cases different moieties with two aromatic rings look well represented by TD-DFT, see for example adenine and guanine. [35] Obviously, compounds treated in the present investigation are complicated by interfering interaction between quinoline and phenyl groups.…”

“…Difficulties could be foreseen from the beginning due to weak rotational strength involved in the observed features and to important problems already pointed out in the literature concerning [2.2]paracyclophanes [25,26] and cata-condensed aromatic rings. [27,28] The extensive studies conducted by Grimme on paracyclophanes suggest adopting functionals with dispersion corrections and well representing stacking interactions. For this reason we consider B3LYP and CAM-B3LYP with Becke-Johnson damping Grimme's dispersion (GD3B), [29] ωB97XD and M06-2X, in all cases, with implicit solvent treatment iefpcm and 6-311 + + g(d,p) basis set.…”

Probing Through-Bond and Through-Space Interactions in Singlet Fission-Based Pentacene Dimers

“…Our results demonstrated that ground and excited state circular dichroism (CD) spectroscopic measurements of optical activity can prove to be useful in investigating the complex nature of pentacene–bridge interactions that underpin SF dynamics and subsequently assist in the design of next-generation SF molecular systems. Magnetic circular dichroism (MCD) spectroscopy is another optical technique that can be used to measure induced optical activity in chromophores under the influence of an applied magnetic field; however, this method does not require that molecular systems be chiral. , Specifically, the MCD response, measured as the differential absorption of left- and right-handed CPL in the presence of an applied magnetic field in a Faraday geometry (Figure ), has been used to investigate the electronic structure of quantum dots, nanoplatelets, metallocomplexes, and numerous π-conjugated systems. − The sign and shape of the MCD spectra of numerous cyclic π-conjugated systems such as naphthalenes, acenes, phenylenes, porphyrins, , thioimides, and other compounds have been studied to understand the role of electronic structure, i.e., the effect of electron-donating or -withdrawing substituents, dimerization, and aggregation on their magneto-optical electronic properties. Notably, the analysis of the strength of the MCD response has provided detailed insights into the internal aggregate structure of chlorophyll molecules − and several other conjugated systems. , A well-developed theoretical framework, such as Michl’s perimeter model, is often used for the qualitative analysis of the MCD spectra .…”