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Enabling three-dimensional porous architectures via carbonyl functionalization and molecular-specific organic-SERS platforms.

ABSTRACT: Molecular engineering via functionalization has been a great tool to tune noncovalent intermolecular interactions. Herein, we demonstrate three-dimensional highly crystalline nanostructured D(C7CO)-BTBT films via carbonyl-functionalization of a fused thienoacene π-system, and strong Raman signal enhancements in Surface-Enhanced Raman Spectroscopy (SERS) are realized. The small molecule could be prepared on the gram scale with a facile synthesis-purification. In the engineered films, polar functionalization induces favorable out-of-plane crystal growth via zigzag motif of dipolar C = O···C = O interactions and hydrogen bonds, and strengthens π-interactions. A unique two-stage film growth behavior is identified with an edge-on-to-face-on molecular orientation transition driven by hydrophobicity. The analysis of the electronic structures and the ratio of the anti-Stokes/Stokes SERS signals suggests that the π-extended/stabilized LUMOs with varied crystalline face-on orientations provide the key properties in the chemical enhancement mechanism. A molecule-specific Raman signal enhancement is also demonstrated on a high-LUMO organic platform. Our results demonstrate a promising guidance towards realizing low-cost SERS-active semiconducting materials, increasing structural versatility of organic-SERS platforms, and advancing molecule-specific sensing via molecular engineering.

SUBMITTER: Deneme I

PROVIDER: S-EPMC8531383 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Assessing the efficacy of specific porous materials for use in various applications has been a central focus for many experimental studies over the years, with a view to altering the material properties according to the desired characteristics. The application potential for one such class of nanoporous materials-organic resorcinol-formaldehyde (RF) gels-is of particular interest, due to their attractive and adjustable properties. In this work, we simulate adsorption analysis using lattice-based mean field theory, both in individual pores and within three-dimensional porous materials generated from a kinetic Monte Carlo cluster aggregation model. We investigate the impacts of varying pore size and geometry on the adsorptive behavior, with results agreeing with those previously postulated in the literature. The adsorption analysis is carried out for porous materials simulated with varying catalyst concentrations and solids contents, allowing their structural properties to be assessed from resulting isotherms and the adsorption and desorption processes visualized using density color maps. Isotherm analysis indicated that both low catalyst concentrations and low solids contents resulted in structures with open transport pores that were larger in width, while high catalyst concentrations and solids contents resulted in structures with bottleneck pores that were narrower. We present results from both the simulated isotherms and pore size analysis distributions, in addition to results from RF gels synthesized in the lab and analyzed experimentally, with significant similarities observed between the two. Not only do the results of this comparison validate the kinetic Monte Carlo model's ability to successfully capture the formation of RF gels under varying synthesis parameters, but they also show significant promise for the tailoring of material properties in an efficient and computationally inexpensive manner-something which would be pivotal in realizing their full application potential, and could be applied to other porous materials whose formation mechanism operates under similar principles.

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Enabling three-dimensional porous architectures via carbonyl functionalization and molecular-specific organic-SERS platforms.

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