DFT studies of the electronic structure and geometry of 18-crown-6, hexaaza[18]annulene, and their complexes with cations of the heavier alkali and alkaline earth metals

Inorganica Chimica Acta

Volumn 361, Issue 7, 2008, Pages 2166-2171

  Gajewski, Melissa ^a   Tuszynski, Jack ^b   Mori, Hirotoshi ^c   Miyoshi, Eisaku ^c   Klobukowski, Mariusz ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

^b CROSS CANCER INSTITUTE   (Canada)

^c KYUSHU UNIVERSITY   (Japan)

Author keywords

18 Crown 6; Alkali metal cation complexes; Alkaline earth metal cation complexes; Density functional theory; Hexaaza annulene; Model core potential

Indexed keywords

ALKALINE EARTH METALS; BARIUM COMPOUNDS; CROWN ETHERS; ELECTRONIC STRUCTURE; POSITIVE IONS;

18-CROWN-6; ALKALI METAL CATIONS; ALKALINE EARTH METAL CATIONS; ANNULENES; MODEL CORE POTENTIALS;

DENSITY FUNCTIONAL THEORY;

EID: 41749121004     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2007.10.033     Document Type: Article

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