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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; in revised form: 29 September 2011 / Accepted: 11 October 2011 / Published: 14 October 2011
Abstract: 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
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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.
Çiçek B, Yıldız A. Synthesis, Metal Ion Complexation and Computational Studies of Thio Oxocrown Ethers. Molecules. 2011; 16(10):8670-8683.
Çiçek, Baki; Yıldız, Ahmet. 2011. "Synthesis, Metal Ion Complexation and Computational Studies of Thio Oxocrown Ethers." Molecules 16, no. 10: 8670-8683.