Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere
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In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the ca...lculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds.
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Hydrogen / Interaction energies / Metals / Molecules / Noncovalent interactionsSource:
Cryst. Growth Des., 2022, 22, 9, 5198-5205Publisher:
- ACS Publication
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- This is the peer-reviewed version of the article: Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des. ACS Publication., 22(9), 5198-5205. https://doi.org/10.1021/acs.cgd.2c00196
- Supplementary material: https://cherry.chem.bg.ac.rs/handle/123456789/5700
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https://doi.org/10.1021/acs.cgd.2c00196 - Version of
https://cherry.chem.bg.ac.rs/handle/123456789/5698 - Referenced by
https://cherry.chem.bg.ac.rs/handle/123456789/5700
DOI: 10.1021/acs.cgd.2c00196
ISSN: 1528-7483
WoS: 00084463770000
Scopus: 2-s2.0-85136668087
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Hemijski fakultetTY - JOUR AU - Živković, Jelena M AU - Milovanović, Milan R. AU - Zarić, Snežana D. PY - 2022 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5699 AB - In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the calculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds. PB - ACS Publication T2 - Cryst. Growth Des. T1 - Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere VL - 22 IS - 9 SP - 5198 EP - 5205 DO - 10.1021/acs.cgd.2c00196 ER -
@article{ author = "Živković, Jelena M and Milovanović, Milan R. and Zarić, Snežana D.", year = "2022", abstract = "In the study of hydrogen bonds between noncoordinated and metal-coordinated ethylenediamine and a water molecule, the data in the Cambridge Structural Database (CSD) were analyzed and DFT calculations were performed. For coordinated ethylenediamine in the CSD, the analyzed distributions of dOH distances show a maximum in the range of 2.0–2.1 Å, while the angle α shows a maximum in the range of 150–160°. The DFT calculations were done for octahedral geometries of cobalt(III), copper(II), and nickel(II) complexes and square-planar geometry of palladium(II) complexes. The coordination of ethylenediamine to the metal ions strengthens its hydrogen bond with the water molecule. Namely, noncoordinated ethylenediamine and the water molecule have an interaction energy of −2.3 kcal/mol, while for coordinated ethylenediamine, the interacting energy spans from −4.0 to −28.0 kcal/mol depending on the metal ion and charge of the complex. The hydrogen bond energies have a good correlation with the calculated electrostatic potential on the interacting hydrogen atom. The coordination number and oxidation states of the metal have a significant influence on the electrostatic potential on the interacting hydrogen atom and the energy of hydrogen bonds.", publisher = "ACS Publication", journal = "Cryst. Growth Des.", title = "Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere", volume = "22", number = "9", pages = "5198-5205", doi = "10.1021/acs.cgd.2c00196" }
Živković, J. M., Milovanović, M. R.,& Zarić, S. D.. (2022). Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des. ACS Publication., 22(9), 5198-5205. https://doi.org/10.1021/acs.cgd.2c00196
Živković JM, Milovanović MR, Zarić SD. Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere. in Cryst. Growth Des.. 2022;22(9):5198-5205. doi:10.1021/acs.cgd.2c00196 .
Živković, Jelena M, Milovanović, Milan R., Zarić, Snežana D., "Hydrogen Bonds of Coordinated Ethylenediamine and a Water Molecule: Joint Crystallographic and Computational Study of Second Coordination Sphere" in Cryst. Growth Des., 22, no. 9 (2022):5198-5205, https://doi.org/10.1021/acs.cgd.2c00196 . .