Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings
Abstract
Stacking interactions of metal chelate rings, chelate-aryl and chelate-chelate stacking, have been recognized by analyzing crystal structures in the Cambridge Structural Database, while the energies of the interactions have been obtained by high level quantum chemical calculations, including the CCSD(T)/CBS level, that is considered to be the gold standard in quantum chemistry. In this review we present data on calculated potential energy surfaces of metal chelate ring stacking interactions for nickel, copper, zinc, palladium, and platinum, and two chelate ligands, acac-type and dithiolene. The data show that both, the nature of the metal atom and the nature of the coordinated chelate ligand, have significant influence on the geometries, as well as on the energies of the interactions. The most stable geometries of the chelate-aryl and chelate-chelate stacking geometries are various parallel-displaced geometries, in both cases. The calculated aryl-chelate stacking interaction energies o...f minima on potential curves are quite strong, from − 5.36 (for Pt-acac type chelate) to − 7.52 kcal/mol (for Zn-acac type chelate). These interactions are significantly stronger than stacking interaction between two benzene molecules (− 2.73 kcal/mol). The chelate-chelate stacking interactions are even stronger, from − 9.21 (for Pd-acac type chelate) to − 10.34 kcal/mol (for Ni-dithiolene chelate). The data on metal chelate stacking interactions indicate that the strength of the stacking interactions can be varied by varying metals and ligands, which is important for crystal engineering, material science and other supramolecular structures, including biological systems.
Keywords:
Chelate metal complexes / Electrostatic potential maps / Quantum chemical calculations / Stacking interactionsSource:
Advances in Inorganic Chemistry, 2019, 73, 159-189Publisher:
- Academic Press Inc.
Funding / projects:
- Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)
- NPRP grant from the Qatar National Research Fund, NPRP8-425-1-087.
DOI: 10.1016/bs.adioch.2018.11.002
ISBN: 978-012815728-2
WoS: 000501571000006
Scopus: 2-s2.0-85060571440
Collections
Institution/Community
Inovacioni centar / Innovation CentreTY - CHAP AU - Blagojević Filipović, Jelena P. AU - Hall, Michael B. AU - Zarić, Snežana D. PY - 2019 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3922 AB - Stacking interactions of metal chelate rings, chelate-aryl and chelate-chelate stacking, have been recognized by analyzing crystal structures in the Cambridge Structural Database, while the energies of the interactions have been obtained by high level quantum chemical calculations, including the CCSD(T)/CBS level, that is considered to be the gold standard in quantum chemistry. In this review we present data on calculated potential energy surfaces of metal chelate ring stacking interactions for nickel, copper, zinc, palladium, and platinum, and two chelate ligands, acac-type and dithiolene. The data show that both, the nature of the metal atom and the nature of the coordinated chelate ligand, have significant influence on the geometries, as well as on the energies of the interactions. The most stable geometries of the chelate-aryl and chelate-chelate stacking geometries are various parallel-displaced geometries, in both cases. The calculated aryl-chelate stacking interaction energies of minima on potential curves are quite strong, from − 5.36 (for Pt-acac type chelate) to − 7.52 kcal/mol (for Zn-acac type chelate). These interactions are significantly stronger than stacking interaction between two benzene molecules (− 2.73 kcal/mol). The chelate-chelate stacking interactions are even stronger, from − 9.21 (for Pd-acac type chelate) to − 10.34 kcal/mol (for Ni-dithiolene chelate). The data on metal chelate stacking interactions indicate that the strength of the stacking interactions can be varied by varying metals and ligands, which is important for crystal engineering, material science and other supramolecular structures, including biological systems. PB - Academic Press Inc. T2 - Advances in Inorganic Chemistry T1 - Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings VL - 73 SP - 159 EP - 189 DO - 10.1016/bs.adioch.2018.11.002 ER -
@inbook{ author = "Blagojević Filipović, Jelena P. and Hall, Michael B. and Zarić, Snežana D.", year = "2019", abstract = "Stacking interactions of metal chelate rings, chelate-aryl and chelate-chelate stacking, have been recognized by analyzing crystal structures in the Cambridge Structural Database, while the energies of the interactions have been obtained by high level quantum chemical calculations, including the CCSD(T)/CBS level, that is considered to be the gold standard in quantum chemistry. In this review we present data on calculated potential energy surfaces of metal chelate ring stacking interactions for nickel, copper, zinc, palladium, and platinum, and two chelate ligands, acac-type and dithiolene. The data show that both, the nature of the metal atom and the nature of the coordinated chelate ligand, have significant influence on the geometries, as well as on the energies of the interactions. The most stable geometries of the chelate-aryl and chelate-chelate stacking geometries are various parallel-displaced geometries, in both cases. The calculated aryl-chelate stacking interaction energies of minima on potential curves are quite strong, from − 5.36 (for Pt-acac type chelate) to − 7.52 kcal/mol (for Zn-acac type chelate). These interactions are significantly stronger than stacking interaction between two benzene molecules (− 2.73 kcal/mol). The chelate-chelate stacking interactions are even stronger, from − 9.21 (for Pd-acac type chelate) to − 10.34 kcal/mol (for Ni-dithiolene chelate). The data on metal chelate stacking interactions indicate that the strength of the stacking interactions can be varied by varying metals and ligands, which is important for crystal engineering, material science and other supramolecular structures, including biological systems.", publisher = "Academic Press Inc.", journal = "Advances in Inorganic Chemistry", booktitle = "Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings", volume = "73", pages = "159-189", doi = "10.1016/bs.adioch.2018.11.002" }
Blagojević Filipović, J. P., Hall, M. B.,& Zarić, S. D.. (2019). Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings. in Advances in Inorganic Chemistry Academic Press Inc.., 73, 159-189. https://doi.org/10.1016/bs.adioch.2018.11.002
Blagojević Filipović JP, Hall MB, Zarić SD. Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings. in Advances in Inorganic Chemistry. 2019;73:159-189. doi:10.1016/bs.adioch.2018.11.002 .
Blagojević Filipović, Jelena P., Hall, Michael B., Zarić, Snežana D., "Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings" in Advances in Inorganic Chemistry, 73 (2019):159-189, https://doi.org/10.1016/bs.adioch.2018.11.002 . .