Theoretical CD spectrum calculations of the crown-ether aralkyl-ammonium salt complex

Rotatory strengths of the α‐(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 r...

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Bibliographic Details
Published in:Chirality (New York, N.Y.) N.Y.), 2002, Vol.14 (5), p.377-385
Main Authors: Lázár, Armand, Ángyán, János G., Hollósi, Miklós, Huszthy, Péter, Surján, Péter R.
Format: Article
Language:English
Subjects:
coupled oscillator model
exciton mechanism
random phase approximation
rotatory strength
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Summary:Rotatory strengths of the α‐(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. Chirality 14:377–385, 2002. © 2002 Wiley‐Liss, Inc.
ISSN:0899-0042
1520-636X
DOI:10.1002/chir.10094