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Molecules 2011, 16(10), 8670-8683; doi:10.3390/molecules16108670

Synthesis, Metal Ion Complexation and Computational Studies of Thio Oxocrown Ethers

Department of Chemistry, Faculty of Science and Literature, University of Balikesir, 10145, Balıkesir, Turkey
Author to whom correspondence should be addressed.
Received: 17 August 2011 / Revised: 29 September 2011 / Accepted: 11 October 2011 / Published: 14 October 2011
(This article belongs to the Special Issue Heterocycles in Supramolecular Chemistry)
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The synthesis of some thio-oxocrown ether ligands, B1 (1,4-dithio-12-crown-4), B2 (1,7-dithio-12-crown-4), B3 (1,7-dithio-15-Crown-5), B4 (1,7-dithio-18-crown-6), B5 (1,10-dithio-18-crown-6), B6 (1,10-dithio-21-crown-7), under mild conditions, were reported. The ligands were characterized by FT-IR, 1H NMR and GC-MS spectroscopy. The formation of 1:1 ligand complexes with a variety of metal salts (Ag+, Ca+2, K+, Na+, Mg+2, Zn+2 and Fe+2) were investigated by a conductometric method in a 1:1 dioxane–water system at 25 °C, and the complexation constants (Ke = (ΛMAm -Λ) / ((Λ-ΛMaΛbAm) [L]) and free energy (∆Go= - RT lnKe) values are calculated. Details of the specific molecular interactions between the ligands and metals were proposed. We also performed DFT calculations to explain their geometrical properties, charges and frontier molecular orbitals.
Keywords: thio-oxocrown ethers; conductometric; theoretical study; DFT; binary systems thio-oxocrown ethers; conductometric; theoretical study; DFT; binary systems
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Çiçek, B.; Yıldız, A. Synthesis, Metal Ion Complexation and Computational Studies of Thio Oxocrown Ethers. Molecules 2011, 16, 8670-8683.

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