Dresden 2026 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 46: Poster II
CPP 46.34: Poster
Thursday, March 12, 2026, 09:30–11:30, P5
Correlating molecular properties of tetraphenylethylene substituted tetraphenyl heteoadamantanes to nonlinear optical activity — •Eva Westenfelder Gil and Simone Sanna — Institut für Theoretische Physik, Justus-Liebig-Universität Gießen, Germany
Recent studies have demonstrated white light generation from molecular clusters with adamantane-like cores and various substituents [1,2]. Subsequent investigations on isolated molecules revealed correlations of the structural, electronic and optical properties [3]. Building on this foundation, we focus here on further investigating structural, electronic, and (nonlinear) optical properties from first principles for isolated molecules with modified cores. In this contribution, we report on [(PhSn)3(TPESi)S6] and [(PhSn)3(TPESi)Se6] clusters, which are modeled within density functional theory. Distinct changes in the spectral signatures can be observed. The presented results expand on theoretical foundations for the design of tailored nonlinear optical sources.
[1] N. W. Rosemann et al, Science 2016, 352, 1301
[2] N. W. Rosemann et al, J. Am. Chem. Soc. 2016, 138, 50, 16224-16227
[3] F. Ziese et al, 2024. J. Phys. Chem. A 128, 8360-8372
Keywords: adamantane-like; SHG; nonlinear optics; Yambo