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

Armand Lázár, János G. Ángyán, Miklós Hollósi, Péter Huszthy, Péter R. Surján

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)377-385
Number of pages9
JournalChirality
Volume14
Issue number5
DOIs
Publication statusPublished - May 20 2002

Keywords

  • Coupled oscillator model
  • Exciton mechanism
  • Random phase approximation
  • Rotatory strength

ASJC Scopus subject areas

  • Analytical Chemistry
  • Catalysis
  • Pharmacology
  • Drug Discovery
  • Spectroscopy
  • Organic Chemistry

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