DFT and TDDFT Studies of Silicon Analogs of Fluorescein Derivatives

07 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Fluorescein derivatives play an important role in the field of biological and fluorescent sensors. To tune the spectroscopic properties many attempts have been made including extending conjugation, substituting the central carbon by nitrogen or introducing electron withdrawing groups and replace the oxygen bridge atom by other elements such as N, C, S, Se, and Te. In this paper we report density functional theory (DFT) and time-dependent DFT (TDDFT) studies of silicon analog of fluorescein derivatives with oxygen replaced by Si, C, and Ge. Among the different silicon analogs, the most conjugated molecule 4 showed red shift in absorption wavelength (495 nm). The OH position of molecule 2 has a significant effect on the spectral properties of the silicon analogs of the fluorescein. Since aggregation is very common in most of the fluorescein and it is interesting to study the effect of aggregation, we also studied dimerization of molecule 1 in silicon analog of fluorescein derivative and the results show that two absorption bands are formed with red shift compared to monomer.


Fluorescein derivative


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.