TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6377
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6447
AB  - Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion
VL  - 251
SP  - 112442
DO  - 10.1016/j.jinorgbio.2023.112442
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2024",
abstract = "Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion",
volume = "251",
pages = "112442",
doi = "10.1016/j.jinorgbio.2023.112442"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2024). Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry
Elsevier., 251, 112442.
https://doi.org/10.1016/j.jinorgbio.2023.112442

Zrilić SS, Živković J, Zarić SD. Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry. 2024;251:112442.
doi:10.1016/j.jinorgbio.2023.112442 .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion" in Journal of Inorganic Biochemistry, 251 (2024):112442,
https://doi.org/10.1016/j.jinorgbio.2023.112442 . .

TY  - CONF
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6334
AB  - Using quantum chemistry calculations and analysis of crystal structures from the
Cambridge Structural Database (CSD), three types of hydrogen bonds, NH/O, O1/HO
(hydrogen bond of a coordinated oxygen atom), and O2/HO (hydrogen bond of a noncoordinated oxygen atom) between different metal ion complexes of amino acids and a
free water molecule were studied. Octahedral cobalt(III) [1] and nickel(II), square
pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II)
complexes were investigated at M06L-GD3/def2-TZVPP level, and interaction energies
were calculated using basis set superposition error (BSSE) corrected values. The NH/O
hydrogen bond of a doubly positive complex has an interaction energy of -16.9 kcal/mol.
For singly positive complexes, NH/O hydrogen bonds are weaker, from -8.3 to -12.1
kcal/mol strong, while for neutral complexes their values are the weakest, from -5.2 to -
7.2 kcal/mol. In neutral complexes with O1/HO, interaction energies are from -2.2 to -
5.1 kcal/mol, while interactions in singly negatively charged complexes are stronger,
from -6.9 to 8.2 kcal/mol. Neutral complexes also have weaker O2/HO hydrogen bonds,
from -3.7 to -5.0 kcal/mol, than the singly negatively charged systems, which have
interaction energy values from -8.0 to -9.0 kcal/mol. Therefore, the results of quantum
chemistry calculations showed that the strongest hydrogen bond is the NH/O, followed
by O1/HO, and lastly, O2/HO interaction. The results also show a strong influence of
the complex charge on the interaction energy. Other factors that influence the interaction
energy to a smaller extent are metal oxidation number, coordination number, and metal
atomic number. In the crystal structures from the CSD search, the d distributions for
copper(II) and cobalt(III) amino acid complexes are in good agreement with the quantum
chemistry results.
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule
SP  - 108
EP  - 108
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6334
ER  - 

@conference{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2023",
abstract = "Using quantum chemistry calculations and analysis of crystal structures from the
Cambridge Structural Database (CSD), three types of hydrogen bonds, NH/O, O1/HO
(hydrogen bond of a coordinated oxygen atom), and O2/HO (hydrogen bond of a noncoordinated oxygen atom) between different metal ion complexes of amino acids and a
free water molecule were studied. Octahedral cobalt(III) [1] and nickel(II), square
pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II)
complexes were investigated at M06L-GD3/def2-TZVPP level, and interaction energies
were calculated using basis set superposition error (BSSE) corrected values. The NH/O
hydrogen bond of a doubly positive complex has an interaction energy of -16.9 kcal/mol.
For singly positive complexes, NH/O hydrogen bonds are weaker, from -8.3 to -12.1
kcal/mol strong, while for neutral complexes their values are the weakest, from -5.2 to -
7.2 kcal/mol. In neutral complexes with O1/HO, interaction energies are from -2.2 to -
5.1 kcal/mol, while interactions in singly negatively charged complexes are stronger,
from -6.9 to 8.2 kcal/mol. Neutral complexes also have weaker O2/HO hydrogen bonds,
from -3.7 to -5.0 kcal/mol, than the singly negatively charged systems, which have
interaction energy values from -8.0 to -9.0 kcal/mol. Therefore, the results of quantum
chemistry calculations showed that the strongest hydrogen bond is the NH/O, followed
by O1/HO, and lastly, O2/HO interaction. The results also show a strong influence of
the complex charge on the interaction energy. Other factors that influence the interaction
energy to a smaller extent are metal oxidation number, coordination number, and metal
atomic number. In the crystal structures from the CSD search, the d distributions for
copper(II) and cobalt(III) amino acid complexes are in good agreement with the quantum
chemistry results.",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule",
pages = "108-108",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6334"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2023). The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 108-108.
https://hdl.handle.net/21.15107/rcub_cherry_6334

Zrilić SS, Živković J, Zarić SD. The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:108-108.
https://hdl.handle.net/21.15107/rcub_cherry_6334 .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):108-108,
https://hdl.handle.net/21.15107/rcub_cherry_6334 .