Stacking Interactions between Square-Planar Metal Complexes with 2,2'-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations
Abstract
Stacking interactions between square-planar metal complexes containing bipyridine ligands (bipy) were studied by analyzing data in the Cambridge Structural Database (CSD) and by density functional theory (DFT) calculations. In most of the crystal structures, two bipy complexes were head-to-tail oriented. On the basis of the data from CSD, we classified the overlaps of bipy complexes into six types. The types were defined by values of geometrical parameters, and the interactions of the same type have very similar overlap geometries. The most frequent are the structures with quite large overlap area including chelate rings and pyridine fragments. The overlap is often influenced by ligands coordinated at the third and fourth coordinating positions or by molecules (ions) from the environment in the crystal structure. The interaction energies of all types of overlap were calculated on model systems using the DFT (TPSS-D3) method. The strongest calculated interaction has an energy of 31.66 k...cal/mol and large area of overlap. By decreasing the overlap area, the strength of interactions decreases. The weakest calculated interaction has an energy of 7.26 kcal/mol and the small overlap area of pyridine fragments. These results presenting the geometries and energies of stacking interactions can be very important for various molecular systems.
Source:
Crystal Growth & Design, 2014, 14, 8, 3880-3889Publisher:
- American Chemical Society (ACS)
Funding / projects:
- Noncovalent interactions of pi-systems and their role in molecular recognition (RS-MESTD-Basic Research (BR or ON)-172065)
DOI: 10.1021/cg500447h
ISSN: 1528-7483
WoS: 000340080400024
Scopus: 2-s2.0-84905686597
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Institution/Community
IHTMTY - JOUR AU - Petrović, Predrag V. AU - Janjić, Goran AU - Zarić, Snežana D. PY - 2014 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1573 AB - Stacking interactions between square-planar metal complexes containing bipyridine ligands (bipy) were studied by analyzing data in the Cambridge Structural Database (CSD) and by density functional theory (DFT) calculations. In most of the crystal structures, two bipy complexes were head-to-tail oriented. On the basis of the data from CSD, we classified the overlaps of bipy complexes into six types. The types were defined by values of geometrical parameters, and the interactions of the same type have very similar overlap geometries. The most frequent are the structures with quite large overlap area including chelate rings and pyridine fragments. The overlap is often influenced by ligands coordinated at the third and fourth coordinating positions or by molecules (ions) from the environment in the crystal structure. The interaction energies of all types of overlap were calculated on model systems using the DFT (TPSS-D3) method. The strongest calculated interaction has an energy of 31.66 kcal/mol and large area of overlap. By decreasing the overlap area, the strength of interactions decreases. The weakest calculated interaction has an energy of 7.26 kcal/mol and the small overlap area of pyridine fragments. These results presenting the geometries and energies of stacking interactions can be very important for various molecular systems. PB - American Chemical Society (ACS) T2 - Crystal Growth & Design T1 - Stacking Interactions between Square-Planar Metal Complexes with 2,2'-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations VL - 14 IS - 8 SP - 3880 EP - 3889 DO - 10.1021/cg500447h ER -
@article{ author = "Petrović, Predrag V. and Janjić, Goran and Zarić, Snežana D.", year = "2014", abstract = "Stacking interactions between square-planar metal complexes containing bipyridine ligands (bipy) were studied by analyzing data in the Cambridge Structural Database (CSD) and by density functional theory (DFT) calculations. In most of the crystal structures, two bipy complexes were head-to-tail oriented. On the basis of the data from CSD, we classified the overlaps of bipy complexes into six types. The types were defined by values of geometrical parameters, and the interactions of the same type have very similar overlap geometries. The most frequent are the structures with quite large overlap area including chelate rings and pyridine fragments. The overlap is often influenced by ligands coordinated at the third and fourth coordinating positions or by molecules (ions) from the environment in the crystal structure. The interaction energies of all types of overlap were calculated on model systems using the DFT (TPSS-D3) method. The strongest calculated interaction has an energy of 31.66 kcal/mol and large area of overlap. By decreasing the overlap area, the strength of interactions decreases. The weakest calculated interaction has an energy of 7.26 kcal/mol and the small overlap area of pyridine fragments. These results presenting the geometries and energies of stacking interactions can be very important for various molecular systems.", publisher = "American Chemical Society (ACS)", journal = "Crystal Growth & Design", title = "Stacking Interactions between Square-Planar Metal Complexes with 2,2'-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations", volume = "14", number = "8", pages = "3880-3889", doi = "10.1021/cg500447h" }
Petrović, P. V., Janjić, G.,& Zarić, S. D.. (2014). Stacking Interactions between Square-Planar Metal Complexes with 2,2'-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations. in Crystal Growth & Design American Chemical Society (ACS)., 14(8), 3880-3889. https://doi.org/10.1021/cg500447h
Petrović PV, Janjić G, Zarić SD. Stacking Interactions between Square-Planar Metal Complexes with 2,2'-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations. in Crystal Growth & Design. 2014;14(8):3880-3889. doi:10.1021/cg500447h .
Petrović, Predrag V., Janjić, Goran, Zarić, Snežana D., "Stacking Interactions between Square-Planar Metal Complexes with 2,2'-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations" in Crystal Growth & Design, 14, no. 8 (2014):3880-3889, https://doi.org/10.1021/cg500447h . .