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

The UV-Vis absorption and Magnetic Circular Dichroism spectra of naphthalene and some of its derivatives have been simulated at the Coupled Cluster Singles andApproximate 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 Cartesiancomponents of the electric dipole transition strengths and the magnetic dipole transition moment between the excited states have been considered in the interpretationof the electronic transitions and the Faraday B term inversion among the naphthalenederivatives.