Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 46: Poster II

CPP 46.35: Poster

Thursday, March 12, 2026, 09:30–11:30, P5

Modeling Structural and Electronic Properties of Functional Organic Molecules — •Linda Düren and Simone Sanna — Institut für Theoretische Physik, Justus-Liebig-Universität Gießen, Germany

In this work, various organic molecules with the general composition [(RT)₄E₆] are investigated using density functional theory (DFT) to model their structural, electronic, and optical properties. Ground-state geometries and energies, as well as the frequency-dependent optical parameters, are calculated for the isolated clusters. The study includes tetraphenyladamantane and its halogenated derivatives, as well as other heteroadamantanes with a heterogeneous ligand field of the type (MeC)(CH₂)₃(PhSn)E₃ with E = S, Se, Te, CH₂.

The theoretical results provide insights into the relationship between molecular structure and optical behavior, building on previous studies of nonlinear optical responses in organotetrel and (hetero)adamantane-type clusters [1] and amorphous molecular materials for directed supercontinuum generation [2]. The results are compared with experimental data where available and demonstrate the potential of these classes of molecules for applications in optics.

[1] Ziese et al., J. Phys. Chem. A 128, 8360 (2024)

[2] Dehnen et al., ChemPhotoChem 5, 1032 (2021)

Keywords: Density Functional Theory (DFT); Organotetrel/Adamantane Derivatives; Optical Properties; Molecular Structure–Property Relationship; Nonlinear Optics