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

页码：15 / 20

页数：6

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