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Meeting MS&T21: Materials Science & Technology
Symposium Nanotechnology for Energy, Environment, Electronics, Healthcare and Industry
Presentation Title First-principles Study of Substituent Effects on Squaraine Dyes
Author(s) German Barcenas, Austin Biaggne, Bernard Yurke, William B Knowlton, Lan Li
On-Site Speaker (Planned) German Barcenas
Abstract Scope Dye molecules are critical components for light sensitive applications and can be scaffolded in DNA nanotechnology. Squaraine (SQ) dyes possess favorable properties for light absorbing applications and customization via substitution, making these dyes excellent candidates for excitonic device applications. However, substitutions meant to maximize excitonic energy interactions in SQ aggregates when embedded in DNA scaffolds are not well understood. We performed density functional theory-based methods to reveal substituent effects on SQ dye properties. We found that substituents with larger Hammett constants, quantifying the electron withdrawing and donating strengths of the substituents, have larger transition dipoles and difference static dipoles. We also applied Boltzmann distribution method to determine the population of the substituted dyes in solvent. Our results can guide the synthesis of SQ dyes for excitonic applications. This research was fully supported by the U.S. Department of Energy Established Program to Stimulate Competitive Research Award DE-SC0020089.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Ceramic Pigments of the Garnet Type Synthesized by Utilization of Rice Husk Ash
Dissolution of Atherosclerosis Plaque in Human Coronary Artery Induced by Nanobubbles
Fabrication and Characterization of Tungsten Nanopowder for Hard Alloy Manufacturing
Fabrication of Dendrite Structure Silver Nanowires / Polymer Nanocomposite for Transparent Flexible Pressure Sensor
First-principles Study of Substituent Effects on Squaraine Dyes
Skin-wearable PDMS-based Electronic Decals by Aerosol Jet 3D Printing
Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5
Targeted Disinfection of Pathogenic Bacteria Using a Nanostructured Electrocatalytic Device
Viral Inactivation Using Localized UV Emission and Application in Self-cleaning PPE

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