| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Functional Nanomaterials: Functional Low-dimensional Materials (0D, 1D, 2D) Driving Innovations in Electronics, Energy, Sensors, and Environmental Engineering and Science 2021
|
| Presentation Title |
Substituent Effects on Electronic Properties of Cy5: Density Functional and Time-Dependent Density Functional Calculations |
| Author(s) |
Austin Biaggne, Lan Li, Bernard Yurke |
| On-Site Speaker (Planned) |
Austin Biaggne |
| Abstract Scope |
The electronic properties of the cyanine dye Cy5 were studied using density functional theory and time dependent density functional theory. The solvation energy and static dipole difference of Cy5 are of interest for their effects on the excitonic properties of cyanine aggregates. By modifying the ends of Cy5 to include substituent groups with varying electron donating and accepting strengths, the dye’s solvation energy and static dipole difference can be modified. We found that the inclusion of substituents decreases the solvation energy of Cy5, making it more hydrophilic. Dyes with two electron accepting substituents or accepting and donating substituents were found to have static dipole magnitudes up to 3 times that of pristine Cy5. It was also found that the trend of increasing static dipole difference is positively correlated to the increasing sum of the substituent’s Hammett constants, which quantify the electron donating or accepting strength of the substituents. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nanotechnology, Other, Computational Materials Science & Engineering |