Journal of Nuclear Science, Engineering and Technology (JONSAT)
In cooperation with the Iranian Nuclear Society

Investigation of the stability of azacrown complexes with some transition metal ions

Document Type : Research Paper

Authors

M. Arabieh 1
R. Ghadari 2
N. Dehghani 3
B. Ghalami – Choobar 3

1 Nuclear Fuel Cycle Research School, Nuclear Science and Technology Research Institute, AEOI, P.O.Box: 11365-8486, Tehran – Iran

2 Department of Organic and Biochemistry, Faculty of Chemistry, University of Tabriz, P.O.BOX: 5166616471, Tabriz- Iran

3 Faculty of Chemistry, University Pardis of Gillan, P.O.BOX: 19141, Rasht - Iran

https://doi.org/10.24200/nst.2021.1165
Abstract
The separation of metal ions from nuclear waste is an important issue in the nuclear industry. Cyclic chemical compounds including ether groups are called crown ethers. These compounds strongly bind to certain cations, forming complexes. Successive oxygen substitution with nitrogen leads to form new structures called Azacrown. In this work, quantum mechanical calculations based on density functional theory (DFT) has been used to investigate the stability of complexes formed between various Azacrowns and selective transition metals (M) ( M= Mn2+, Fe2+ , and Co2+). The results showed that binding energies (ΔE) for titled metals are enhanced by increasing the number of replaced oxygen atoms in crowns structure. For example, the fully substituted Azacrown complexes of Mn2+, Fe2+ , and Co2+ are about 16.8, 22.4, and 37.2 kcal/mol more stable than corresponded crown ethers complexes, respectively. Analogous trends were found for ΔH and ΔG of complexation reactions.

Highlights

1. S. Angelova, Complexation of IA and IIA group metal ions by N-phenylaza-15-crown-5 containing Schiff bases: A DFT study, Inorganica Chimica Acta,  487, 316-321 (2019).
 
2. M. Hernández Arganis, et al, Synthesis and structural study of alkali metal complexes derived from 1-phenyl-tetrazole-thiolate and crown ethers, Inorganica Chimica Acta, 475, 83-89 (2018).
 
3. N. Islam, S.S. Chimni, Binding and selectivity of phenazino-18-crown-6-ether with alkali, alkaline earth and toxic metal species: A DFT study, Journal of Molecular Structure, 1130, 781-790 (2017).
 
4. L. Lochman, et al, The role of the size of aza-crown recognition moiety in azaphthalocyanine fluorescence sensors for alkali and alkaline earth metal cations. Dyes and pigments, 121, 178-187 (2015).
 
5. W. Hughes, et al, Aza-crown ether-core substituted naphthalene diimide fluorescence “turn-on” probe for selective detection of Ca2+, Sensors and Actuators B: Chemical, 244, 854-860 (2017).

 

 
6. M. Arabieh, et al, Complexation of Sm3+ and pamidronate: A DFT study, Journal of Rare Earths, 33, 310-319 (2015).
 
7. P.R. Varadwaj, H.M. Marques, The physical chemistry of [M (H2O)4 (NO3)2](M= Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: computational studies of their structure, energetics and the topological properties of the electron density, Theoretical Chemistry Accounts, 127, 711-725 (2010).
 
8. N. Dehghani, et al, Theoretical insight to the complexation of some transition metals with cryptand,Structural Chemistry, 69, 1-14 (2019).
 
9. M.W. Schmidt, et al, Comput Chem, 14:1347 (1993).
 
10. G. Zhurko, D. Zhurko, ChemCraft Program Academic, Version 1.6, (2011).
 
11. L. Skripnikov, A computer program to analyse and visualize quantum chemical calculations, Chemissian v4. 36, (2015).
 
12. F. Biegler-K¨onig, AIM2000, University of Applied Science: Bielefeld, Germany.
 
13. R.F.W. Bader, Atoms in molecules: a quantum theory, Oxford University Press, Oxford 1, (1990).

Keywords

Azacrown
Transition metal
Complexes
Density functional theory
Quantum theory of atoms in molecules
1. S. Angelova, Complexation of IA and IIA group metal ions by N-phenylaza-15-crown-5 containing Schiff bases: A DFT study, Inorganica Chimica Acta,  487, 316-321 (2019).
 
2. M. Hernández Arganis, et al, Synthesis and structural study of alkali metal complexes derived from 1-phenyl-tetrazole-thiolate and crown ethers, Inorganica Chimica Acta, 475, 83-89 (2018).
 
3. N. Islam, S.S. Chimni, Binding and selectivity of phenazino-18-crown-6-ether with alkali, alkaline earth and toxic metal species: A DFT study, Journal of Molecular Structure, 1130, 781-790 (2017).
 
4. L. Lochman, et al, The role of the size of aza-crown recognition moiety in azaphthalocyanine fluorescence sensors for alkali and alkaline earth metal cations. Dyes and pigments, 121, 178-187 (2015).
 
5. W. Hughes, et al, Aza-crown ether-core substituted naphthalene diimide fluorescence “turn-on” probe for selective detection of Ca2+, Sensors and Actuators B: Chemical, 244, 854-860 (2017).
 
 
6. M. Arabieh, et al, Complexation of Sm3+ and pamidronate: A DFT study, Journal of Rare Earths, 33, 310-319 (2015).
 
7. P.R. Varadwaj, H.M. Marques, The physical chemistry of [M (H2O)4 (NO3)2](M= Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: computational studies of their structure, energetics and the topological properties of the electron density, Theoretical Chemistry Accounts, 127, 711-725 (2010).
 
8. N. Dehghani, et al, Theoretical insight to the complexation of some transition metals with cryptand,Structural Chemistry, 69, 1-14 (2019).
 
9. M.W. Schmidt, et al, Comput Chem, 14:1347 (1993).
 
10. G. Zhurko, D. Zhurko, ChemCraft Program Academic, Version 1.6, (2011).
 
11. L. Skripnikov, A computer program to analyse and visualize quantum chemical calculations, Chemissian v4. 36, (2015).
 
12. F. Biegler-K¨onig, AIM2000, University of Applied Science: Bielefeld, Germany.
 
13. R.F.W. Bader, Atoms in molecules: a quantum theory, Oxford University Press, Oxford 1, (1990).

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