NDLI: $^{1}$H-NMR study of the stoichiometry and stability of the Ba$^{2+}$, Sr$^{2+}$, Hg$^{2+}$, Pb$^{2+}$, K$^{+}$, Ag$^{+}$, and Tl$^{+}$ complexes with a new macrocyclic diamide in acetonitrile

Content Provider	Springer Nature Link
Author	Irandoust, Mohsen Shamsipur, Mojtaba Bavili, Samad Taherpour, Avat Arman Shockravi, Abbas
Copyright Year	2015
Abstract	Proton NMR technique was utilized to study the complexation reactions of a new macrocycle diamide with Ba$^{2+}$, Sr$^{2+}$, Hg$^{2+}$, Pb$^{2+}$, K$^{+}$, Ag$^{+}$, and Tl$^{+}$ ions in % 50 (w/w) acetonitrile–nitrobenzene binary mixture. In all the cases, the chemical shifts of the single NMR signals due to the –O–CH$_{2}$–CH$_{2}$–O– and Ph–O–CH$_{2}$– groups of the ligand were determined at 300 K. The exchange between free form of the macrocycle (I) and its complexes was fast on the NMR time scale and just a single population average $^{1}$H signal was observed. Formation constants of the resulting 1:1 complexes were determined by computer fitting of the chemical shift–mole ratio data. The stabilities of the resulting 1:1 complexes varying in the order Ba$^{2+}$ > Sr$^{2+}$ > Hg$^{2+}$ > Pb$^{2+}$ > Ag$^{+}$ > K$^{+}$ > Tl$^{+}$ were determined. For two singlet groups of ligand (I) (Ph–O–CH$_{2}$– and –O–CH$_{2}$–CH$_{2}$–O–), the values of the formation constants which were obtained from data fitting were found to be similar, but shift of the signal for Ph–O–CH$_{2}$– group was larger than for –O–CH$_{2}$–CH$_{2}$–O– group. The theoretical studies on the structures and the energetic data of the five conformers of ligand macrocycle (I) and the complexes with Ba$^{2+}$, Sr$^{2+}$, Hg$^{2+}$, Pb$^{2+}$, Ag$^{+}$, K$^{+}$, and Tl$^{+}$ have been performed by DFT-B3LYP/6-31G* method for ligand (I) and QM-PM6 method for the complexes. The comparison of the experimental and theoretical data with respect to the formation constants and the structures of the complexes have shown good agreement.
Starting Page	1915
Ending Page	1925
Page Count	11
File Format	PDF
ISSN	1735207X
Journal	Journal of the Iranian Chemical Society
Volume Number	12
Issue Number	11
e-ISSN	17352428
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2015-05-27
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Sr$^{2+}$ ion Analytical Chemistry Ba$^{2+}$ ion NMR study Physical Chemistry DFT method Stability constant Biochemistry Inorganic Chemistry Quantum mechanical calculations Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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