title: Theoretical CD spectrum calculations of the crown-ether aralkyl-ammonium salt complex.
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.
authors: Université Henri Poincaré, Lab. Chimie Théorique 54506 Vandoeuvre-lès-Nancy, France.
authors: Armand
authors: A
authors: Lázár
authors: János G
authors: JG
authors: Angyán
authors: Miklós
authors: M
authors: Hollósi
authors: Péter
authors: P
authors: Huszthy
authors: Péter R
authors: PR
authors: Surján