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Updated: Jun 14, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Aggregation behavior of a conjugated C3-symmetric molecule: a description based on chiro-optical experimental and
Belen Nieto1, Francisco J Ramírez, Gunther Hennrich
1Departamento de Química Física, Facultad de Ciencias, Universidad de Málaga, Málaga 29071, Spain.
Abstract:
A new chiral octopolar C(3)-symmetric molecule is synthesized and its optical and chiro-optical properties are analyzed with the help of density functional theory. In all the cases, the work relates these spectroscopic properties with the phenomena of aggregation. Ultraviolet-visible absorption, infrared and Raman spectroscopies, and ECD and VCD chiro-optical spectroscopies are presented in combination with theoretical chemistry. In this regard, optical spectroscopies are insensitive to the supramolecular effects, while electronic and vibrational circular dichroism spectroscopies delivered adequate proof for the detection of aggregation. We have simulated the effect of molecular self-assembly by means of a docking process that provides a stable dimer on which all the spectroscopic properties have been theoretically calculated. The shape of this dimer provides us with a guideline to propose a helicoidal aggregate that is the responsibility of the chiro-optical spectra amplified by self-assembly.
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