@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"
}