Abstract
In this work, we investigate the ground- and excited-state structures as well as the optical properties of a series of five formazanate dyes using state-of-the-art density-based and wavefunction-based methods. The present work is the first to evaluate the properties of formazanate-BF2 dyes with wavefunction-correlated schemes. Firstly, we show that CC2 provides more twisted ground-state geometries than DFT while both approaches lead to planar excited-state structures. Secondly, we demonstrate that the differences between the transition energies computed at TD-DFT, CIS(D), SOS-CIS(D), ADC(2), and CC2 levels are large and that the optical spectra also significantly depend on the selected geometries. Indeed, CC2 fluorescence energies computed on TD-DFT structures significantly differ from their full-CC2 counterparts. Thirdly, we discuss the importance of solvent effects evaluated with various continuum models. Fourthly, we provide comparisons with experiment.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.