Приказ основних података о документу
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
dc.creator | Zrilić, Sonja S. | |
dc.creator | Živković, Jelena | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2023-12-08T13:35:12Z | |
dc.date.available | 2025-11-27 | |
dc.date.issued | 2024 | |
dc.identifier.issn | 1873-3344 | |
dc.identifier.uri | http://cherry.chem.bg.ac.rs/handle/123456789/6377 | |
dc.description.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. | sr |
dc.language.iso | en | sr |
dc.publisher | Elsevier | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | sr |
dc.rights | restrictedAccess | sr |
dc.source | Journal of Inorganic Biochemistry | sr |
dc.subject | Hydrogen bonds | sr |
dc.subject | Amino acids | sr |
dc.subject | Metal complexes | sr |
dc.subject | crystal structures | sr |
dc.subject | Density functional theory (DFT) | sr |
dc.subject | Cambridge Structural Database (CSD) | sr |
dc.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 | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dc.citation.volume | 251 | |
dc.citation.spage | 112442 | |
dc.identifier.doi | 10.1016/j.jinorgbio.2023.112442 | |
dc.description.other | Peer-reviewed manuscript: [https://cherry.chem.bg.ac.rs/handle/123456789/6447] | |
dc.type.version | publishedVersion | sr |