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期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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

Authors:	Melissa Gajewski Jack Tuszynski Hirotoshi Mori Eisaku Miyoshi Mariusz Klobukowski

Affiliation:	^aDepartment of Chemistry, University of Alberta, Edmonton, Alberta, Canada T6G 2G2 ^bDepartment of Oncology, Cross Cancer Institute, Edmonton, Alberta, Canada T6G 1Z2 ^cGraduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, Japan

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