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Theoretical CD spectrum calculations of the crown‐ether aralkyl‐ammonium salt complex
Author(s) -
Lázár Armand,
Ángyán János G.,
Hollósi Miklós,
Huszthy Péter,
Surján Péter R.
Publication year - 2002
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.10094
Subject(s) - chemistry , ammonium , crown ether , salt (chemistry) , crown (dentistry) , spectrum (functional analysis) , ether , computational chemistry , organic chemistry , ion , physics , quantum mechanics , medicine , dentistry
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.