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

Abstract

The UV-Vis absorption and Magnetic Circular Dichroism spectra of naphthalene and some of its derivatives have been simulated at the Coupled Cluster Singles and<br>Approximate Doubles (CC2) level of theory, and at the Time-Dependent Density Functional Theory level (TD-DFT) using the B3LYP and CAM-B3LYP functionals. DFT and CC2 predict in general opposite energetic ordering of the Lb and La transitions (in gas phase), as previously observed in adenine. The CC2 simulations of UV and MCD spectra show the best agreement with the experimental data. Analysis of the Cartesian<br>components of the electric dipole transition strengths and the magnetic dipole transition moment between the excited states have been considered in the interpretation<br>of the electronic transitions and the Faraday B term inversion among the naphthalene<br>derivatives.

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict 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 [6][7][8][9][10][11][12][13] . We have also shown that alternative spectrum comparison measures such as DTW may help in assessment of observed and predicted spectra.…”

“…Ab initio time dependent-density functional theory (TD-DFT) calculations are often used to predict electronic absorption spectra 1 or the wavelengths of maximum absorbance (λmax) for compounds to aid in numerous applications 4,[6][7][8][9][10][11][12][13] . Such quantum chemistry approaches have been developed for decades with only modest success in spectrum prediction (Table S1).…”