Theoretical CD spectrum calculations of the crown-ether aralkyl-ammonium salt complex
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Updated: Oct 1, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Armand Lázár1, János G Angyán, Miklós Hollósi
1Université Henri Poincaré, Lab. Chimie Théorique 54506 Vandoeuvre-lès-Nancy, France.
Abstract:
Rotatory strengths of the alpha-(1-naphtyl)-ethylammonium perchlorate (NEA)-phenazino-18-crown-6 ether molecular complex is determined theoretically by the coupled oscillator model and using ab initio random phase approximation (RPA) to describe local excitations on the chromophores. The computational results are compared to the experimental circular dichroism (CD) spectrum published previously. The good qualitative agreement between calculated and measured optical rotatory strengths allows one to assign the CD bands of the complex in a unique manner.
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