DFT Study on the Complexation of Cs+ with Benzo-18-crown-6

被引：0
作者：
Toman, P. [2 ]
Makrlik, E. [1 ]
Vanura, P. [3 ]
Kasicka, V. [4 ]
机构：
[1] Univ W Bohemia, Fac Sci Appl, Plzen 30614, Czech Republic
[2] Acad Sci Czech Republ, Inst Macromol Chem, CR-16206 Prague 6, Czech Republic
[3] Inst Chem Technol, Dept Analyt Chem, CR-16628 Prague 6, Czech Republic
[4] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic
来源：
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 2011年 / 225卷 / 01期
关键词：
Complexation; Cesium; Benzo-18-crown-6; DFT; Complex Structures; CYCLIC POLYETHERS; NMR; ION; PROTONATION; CATIONS; CESIUM;
D O I：
10.1524/zpch.2011.5554
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
By using quantum mechanical DFT calculations, the most probable structures of free benzo-18-crown-6 ligand (abbrev. L) and the cationic complex species CsL+ and CsL2+ were derived. In the CsL+ and CsL2+ complexes, the "central" cation Cs+ is bound by strong bond interactions to the corresponding ethereal oxygen atoms of the parent crown ligand L. The interaction energies of the CsL+ and CsL2+ complex species were found to be -272.5 and -385.0 kJ/mol, respectively, confirming the formations of the considered complexes.
引用
收藏
页码：15 / 20
页数：6
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