Title of article
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
Author/Authors
Gajewski، نويسنده , , Melissa and Tuszynski، نويسنده , , Jack and Mori، نويسنده , , Hirotoshi and Miyoshi، نويسنده , , Eisaku and Klobukowski، نويسنده , , Mariusz، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
6
From page
2166
To page
2171
Abstract
DFT calculations for M@C12H12N6 and M@C12H24O6 (where M = Rb+, Cs+, Sr2+, and Ba2+, C12H12N6 = hexaaza[18]annulene, and C12H24O6 = 18-crown-6) were performed using the recently developed model core potential parametrization. Results show that the ions bind more strongly to C12H12N6 than to 18-crown-6 moiety; the difference is more pronounced for cations with smaller radii.
Keywords
Hexaaza annulene , 18-crown-6 , Density functional theory , Alkali metal cation complexes , Alkaline earth metal cation complexes , Model core potential
Journal title
INORGANICA CHIMICA ACTA
Serial Year
2008
Journal title
INORGANICA CHIMICA ACTA
Record number
1325120
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