caa a22 4500 605511373 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2752-8 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2752-8 Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects [Elektronische Daten] [Michal Malček, Lukáš Bučinský, Marián Valko, Stanislav Biskupič] The presented paper is focused on the calculation of hyperfine coupling constants (HFCC) of Cu 2+ ion in water environment. To simulate the conditions of the electron paramagnetic resonance (EPR) experiment in aqueous phase, molecular dynamics using the density functional theory (DFT) was employed. In total three different functionals (BLYP, B3LYP, M06) were employed for studying their suitability in describing coordination of Cu 2+ by water molecules. The system of our interest was composed of one Cu 2+ cation surrounded by a selected number (between thirty and fifty) of water molecules. Besides the non-relativistic HFCCs (Fermi contact terms) of Cu 2+ also the four-component relativistic HFCC calculations are presented. The importance of the proper evaluation of HFCCs, the inclusion of spin-orbit term, for Cu 2+ containing systems (Neese, J. Chem. Phys. 118, 3939 2003; Almeida et al., Chem. Phys. 332, 176 2007) is confirmed at the relativistic four-component level of theory. Graphical Abstract Five and six coordinated copper dication is solvated by adding extra water molecules to simulate conditions in aqueous solution. Molecular dynamics study is performed and nonrelativistic and relativistic hyperfine coupling constants are calculated subsequently. Springer-Verlag Berlin Heidelberg, 2015 Copper(II) nationallicence Density functional theory nationallicence Fermi contact term nationallicence Hyperfine coupling constant nationallicence Molecular dynamics nationallicence Malček Michal Institute of Physical Chemistry and Chemical Physics FCFT, Slovak University of Technology, Radlinskeho 9, SK-812 37, Bratislava, Slovakia aut Bučinský Lukáš Institute of Physical Chemistry and Chemical Physics FCFT, Slovak University of Technology, Radlinskeho 9, SK-812 37, Bratislava, Slovakia aut Valko Marián Institute of Physical Chemistry and Chemical Physics FCFT, Slovak University of Technology, Radlinskeho 9, SK-812 37, Bratislava, Slovakia aut Biskupič Stanislav Institute of Physical Chemistry and Chemical Physics FCFT, Slovak University of Technology, Radlinskeho 9, SK-812 37, Bratislava, Slovakia aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-13 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2752-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2752-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Malček Michal Institute of Physical Chemistry and Chemical Physics FCFT, Slovak University of Technology, Radlinskeho 9, SK-812 37, Bratislava, Slovakia aut NATIONALLICENCE 700 1- Bučinský Lukáš Institute of Physical Chemistry and Chemical Physics FCFT, Slovak University of Technology, Radlinskeho 9, SK-812 37, Bratislava, Slovakia aut NATIONALLICENCE 700 1- Valko Marián Institute of Physical Chemistry and Chemical Physics FCFT, Slovak University of Technology, Radlinskeho 9, SK-812 37, Bratislava, Slovakia aut NATIONALLICENCE 700 1- Biskupič Stanislav Institute of Physical Chemistry and Chemical Physics FCFT, Slovak University of Technology, Radlinskeho 9, SK-812 37, Bratislava, Slovakia aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-13 1610-2940 21:9<1 2015 21 894