Abstract
In order to investigate the excitation properties of soluble Prodan from its ground state in methanol as a solvent, we use a sequence of approaches based on QM/MD/PE-QM/MM calculations. In order to obtain reliable TD-DFT results, this approach is attempted in MD simulations by introducing a new parameter into the amino group of this probe. In order to cut out the different properties, the significantly more cost-effective polarizable embedding of PE was used, and these results are considerably more reliable with empirical data. We use TD-DFT to calculate the properties of the one-photon absorption (1PA) and also of the two-photon absorption (2PA) for this probe to explain the dipole moment during this state, at which point the increase of the absorption cross-section σ2pa, as well as the overlap of orbital energies and the interpretation of the change in the bond length analysis (BLA), were discussed.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
