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

Molecules

Baki Çiçek¹ 

[1] Department of Chemistry, Faculty of Science and Literature, University of Balikesir, 10145, Balıkesir, Turkey

关键词: thio-oxocrown ethers;    conductometric;    theoretical study;    DFT;    binary systems;   

DOI  :  10.3390/molecules16108670

来源: mdpi

【 摘 要 】

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 (K_e = (Λ_MAm -Λ) / ((Λ-Λ_MaΛbAm) [L]) and free energy (∆G^o= - RT lnK_e) 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.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.