Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes
Само за регистроване кориснике
2017
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Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geom...etries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering.
Кључне речи:
Metal chelates / Stacking interactions / Chelate aryl interactionsИзвор:
Coordination Chemistry Reviews, 2017, 345, 318-341Издавач:
- Elsevier Science Sa, Lausanne
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
- NPRP grant from the Qatar National Research Fund (a member of the Qatar Foundation) [NPRP8-425-1-087]
Напомена:
- Corrigendum: http://cer.ihtm.bg.ac.rs/handle/123456789/2402
- Corrigendum: https://doi.org/10.1016/j.ccr.2018.06.009
DOI: 10.1016/j.ccr.2016.12.020
ISSN: 0010-8545
WoS: 000402873300017
Scopus: 2-s2.0-85008516893
Институција/група
IHTMTY - JOUR AU - Malenov, Dušan P. AU - Janjić, Goran AU - Medaković, Vesna AU - Hall, Michael B. AU - Zarić, Snežana D. PY - 2017 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2234 AB - Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geometries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering. PB - Elsevier Science Sa, Lausanne T2 - Coordination Chemistry Reviews T1 - Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes VL - 345 SP - 318 EP - 341 DO - 10.1016/j.ccr.2016.12.020 ER -
@article{ author = "Malenov, Dušan P. and Janjić, Goran and Medaković, Vesna and Hall, Michael B. and Zarić, Snežana D.", year = "2017", abstract = "Analysis of crystal structure data deposited in the Cambridge Structural Database (CSD) has shown that aromatic rings tend to stack with square planar transition metal complexes when they contain chelate rings. In these interactions, the orientation between chelate and aryl ring is a parallel-displaced orientation, like stacking interactions between aromatic molecules. In fused systems containing chelate and aryl rings, the aryl rings prefer to stack with the chelate rather than with other aryl rings. Quantum chemical calculations show that chelate-aryl stacking is stronger than aryl-aryl stacking. Interaction energies of six-membered chelates of the acetylacetonato type with benzene exceed -6 kcal/mol (CCSD(T)/CBS), more that twice as strong as that for two benzene molecules. Further analysis of the CSD has shown that chelate rings, both isolated and fused stack with other chelate rings. These chelate-chelate stacking interactions can have both face-to-face and parallel-displaced geometries, unlike the stacking interactions between aromatic molecules, for which face-to-face geometry is not typical. Chelate-chelate stacking is stronger than aryl-aryl stacking and stronger even than chelate-aryl stacking. Stacking energies between six-membered chelates of acetylacetonato type exceed -9 kcal/mol, while those between five-membered dithiolene chelates are even stronger. Calculated interaction energies and analysis of supramolecular structures have shown that chelate-chelate and chelate-aryl stacking must be considered in understanding the packing and organization of supramolecular systems and crystal engineering.", publisher = "Elsevier Science Sa, Lausanne", journal = "Coordination Chemistry Reviews", title = "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes", volume = "345", pages = "318-341", doi = "10.1016/j.ccr.2016.12.020" }
Malenov, D. P., Janjić, G., Medaković, V., Hall, M. B.,& Zarić, S. D.. (2017). Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. in Coordination Chemistry Reviews Elsevier Science Sa, Lausanne., 345, 318-341. https://doi.org/10.1016/j.ccr.2016.12.020
Malenov DP, Janjić G, Medaković V, Hall MB, Zarić SD. Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. in Coordination Chemistry Reviews. 2017;345:318-341. doi:10.1016/j.ccr.2016.12.020 .
Malenov, Dušan P., Janjić, Goran, Medaković, Vesna, Hall, Michael B., Zarić, Snežana D., "Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes" in Coordination Chemistry Reviews, 345 (2017):318-341, https://doi.org/10.1016/j.ccr.2016.12.020 . .