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

preprint
submitted on 27.10.2020, 18:19 and posted on 28.10.2020, 12:19 by Simone Ghidinelli, Giovanna Longhi, Sergio Abbate, Christof Hättig, Sonia Coriani
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
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
components of the electric dipole transition strengths and the magnetic dipole transition moment between the excited states have been considered in the interpretation
of the electronic transitions and the Faraday B term inversion among the naphthalene
derivatives.

Funding

Independent Research Fund Denmark - Natural Sciences, Grant RP2 7014-00258B

MIUR Ministero dell'Istruzione Università e Ricerca

Università degli Studi di Brescia

History

Email Address of Submitting Author

soco@kemi.dtu.dk

Institution

Department of Chemistry, Technical University of Denmark

Country

Denmark

ORCID For Submitting Author

0000-0002-4487-897X

Declaration of Conflict of Interest

none

Version Notes

submitted to J Chem Phys A

Exports