DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand
Abstract
Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.
Keywords:
Quantum chemical calculations / Force-field calculations / Transition-metal compounds / Magnetic couplings / Zero-field splittingSource:
Monatshefte Fur Chemie, 2011, 142, 6, 585-592Publisher:
- Springer Wien, Wien
Funding / projects:
DOI: 10.1007/s00706-011-0502-x
ISSN: 0026-9247
WoS: 000290545800007
Scopus: 2-s2.0-79958169235
Collections
Institution/Community
IHTMTY - JOUR AU - Perić, Marko AU - Niketić, Svetozar R. AU - Zlatar, Matija AU - Gruden-Pavlović, Maja AU - Grubišić, Sonja PY - 2011 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/918 AB - Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data. PB - Springer Wien, Wien T2 - Monatshefte Fur Chemie T1 - DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand VL - 142 IS - 6 SP - 585 EP - 592 DO - 10.1007/s00706-011-0502-x ER -
@article{ author = "Perić, Marko and Niketić, Svetozar R. and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja", year = "2011", abstract = "Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.", publisher = "Springer Wien, Wien", journal = "Monatshefte Fur Chemie", title = "DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand", volume = "142", number = "6", pages = "585-592", doi = "10.1007/s00706-011-0502-x" }
Perić, M., Niketić, S. R., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2011). DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand. in Monatshefte Fur Chemie Springer Wien, Wien., 142(6), 585-592. https://doi.org/10.1007/s00706-011-0502-x
Perić M, Niketić SR, Zlatar M, Gruden-Pavlović M, Grubišić S. DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand. in Monatshefte Fur Chemie. 2011;142(6):585-592. doi:10.1007/s00706-011-0502-x .
Perić, Marko, Niketić, Svetozar R., Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand" in Monatshefte Fur Chemie, 142, no. 6 (2011):585-592, https://doi.org/10.1007/s00706-011-0502-x . .