Rational Design of Fractal Gold Nanosphere Assemblies with Optimized Photothermal Conversion Using a Quantitative Structure Property Relationship (QSPR) Approach

• Published in: Journal of physical chemistry. C
• Main Authors: Balfourier, Alice, Mulens-Arias, Vladimir, Gazeau, Florence, Carn, Florent
• Format: Journal Article
• Language: English
• Published: American Chemical Society 31-03-2020
• Subjects: Chemical Sciences
• ISSN: 1932-7447; 1932-7455

Assemblies of plasmonic nanoparticles have been proposed for various applications, including photothermal therapy, exploiting surface plasmon coupling phenomena. However, the rational design of fractal nanoparticleassemblyremainschallenging due to the lack of structural characterizations and modelization of real systems. Here we used the quantitative structure property relationship (QSPR) approach, driven by experimental data and statistical analysis, to establish a relationship between structural descriptorsof fractal gold nanoparticle(GNP) aggregatesand their light-to-heat conversion. A total of 160 assemblies of various size spherical GNPs with different polyelectrolyte chains were synthesized, which differ in their global charge, size, mass fractal dimension, and plasmonic properties. Fifteen independent descriptors of structure and properties were extracted and further analyzed by QSPR. Principal component analysis and multilinear regression reveal that light-to-heat conversion ismainly governed by thestructureof theaggregatesand not by thecharacteristicsof the building blocks. This highlights the key role of the fractal dimension of the aggregate and of the ratio of GNP/polyelectrolyte mass to optimize photothermal effects. Rational criteria to optimize light-to-heat conversion within nonideal fractal assemblies of GNP were identified, relaxingon the choice of other parameters, such as GNP or aggregate size, that can beadapted to the desired biomedical applications.