Cyanine dyes have long been examples for comparison of UV-vis absorption spectra to quantum chemical models though can present difficulties for some of the best levels of theory and computation. We show how TD-DFT computations with correct accounting for ZPE and relaxation energy allow for accurate comparison to experimental spectra for C3, C5, and C7 thiacarbocyanine dyes.

Accurate comparison of TD-DFT results for C3, C5, and C7 thiacarbocyanine dyes to experimental absorption spectra <i>λ<sub>max</sub></i>

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Accurate comparison of TD-DFT results for C3, C5, and C7 thiacarbocyanine dyes to experimental absorption spectra λmax

Accurate comparison of TD-DFT results for C3, C5, and C7 thiacarbocyanine dyes to experimental absorption spectra λ_max