Abstract
The absorption and emission properties as well as electronic structure in the ground ( S 0) and excited states ( S 1) of seven dimethine cyanine dyes were investigated by time dependent density functional theory (TD-DFT) and configuration interaction singles (CIS) levels. The effect of water on the absorption and emission spectra of the dyes was taken into account using the polarizable continuum model (PCM). TD-DFT calculations provided a correct description of the electronic absorption spectra and showed that the dominant transitions of seven dye molecules presented a π–π* character. Scaling factor 0.72 was used on the absorption and emission wavelengths obtained by CIS method, and the scaled emission wavelengths were in good agreement with the experimental values. Compared with experimental counterparts, the average relative deviations of the absorption and emission maxima were about −2.4% and 1.7%, respectively.
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.
