Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking
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2018
Članak u časopisu (Objavljena verzija)
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Quantum chemical calculations were performed on model systems of stacking interactions between the acac type chelate rings of nickel, palladium, and platinum. CCSD(T)/CBS calculations showed that chelate-chelate stacking interactions are significantly stronger than chelate-aryl and aryl-aryl stacking interactions. Interaction energy surfaces were calculated at the LC-PBE-D3BJ/aug-cc-pVDZ level, which gives energies in good agreement with CCSD(T)/CBS. The stacking of chelates in an antiparallel orientation is stronger than the stacking in a parallel orientation, which is in agreement with the larger number of antiparallel stacked chelates in crystal structures from the Cambridge Structural Database. The strongest antiparallel chelate-chelate stacking interaction is formed between two platinum chelates, with a CCSD(T)/CBS interaction energy of -9.70 kcal mol(-1), while the strongest stacking between two palladium chelates and two nickel chelates has CCSD(T)/CBS energies of -9.21 kcal mol...(-1) and -9.50 kcal mol(-1), respectively. The strongest parallel chelate-chelate stacking was found for palladium chelates, with a LC-PBE-D3BJ/aug-cc-pVDZ energy of -6.51 kcal mol(-1). The geometries of the potential surface minima are not the same for the three metals. The geometries of the minima are governed by electrostatic interactions, which are the ones determining the positions of the energy minima. Electrostatic interactions are governed by different electrostatic potentials above the metals, which are very positive for nickel, slightly positive for palladium, and slightly negative for platinum.
Izvor:
Physical Chemistry Chemical Physics, 2018, 20, 20, 14053-14060Izdavač:
- Royal Soc Chemistry, Cambridge
Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-MESTD-Basic Research (BR or ON)-172065)
- Qatar Foundation for Education, Science and Community Development
Napomena:
- Peer-reviewed manuscript: http://cherry.chem.bg.ac.rs/handle/123456789/3183
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3184
DOI: 10.1039/c7cp06262a
ISSN: 1463-9076
PubMed: 29745942
WoS: 000433262300038
Scopus: 2-s2.0-85047639910
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Malenov, Dušan P. AU - Zarić, Snežana D. PY - 2018 UR - https://cherry.chem.bg.ac.rs/handle/123456789/2147 AB - Quantum chemical calculations were performed on model systems of stacking interactions between the acac type chelate rings of nickel, palladium, and platinum. CCSD(T)/CBS calculations showed that chelate-chelate stacking interactions are significantly stronger than chelate-aryl and aryl-aryl stacking interactions. Interaction energy surfaces were calculated at the LC-PBE-D3BJ/aug-cc-pVDZ level, which gives energies in good agreement with CCSD(T)/CBS. The stacking of chelates in an antiparallel orientation is stronger than the stacking in a parallel orientation, which is in agreement with the larger number of antiparallel stacked chelates in crystal structures from the Cambridge Structural Database. The strongest antiparallel chelate-chelate stacking interaction is formed between two platinum chelates, with a CCSD(T)/CBS interaction energy of -9.70 kcal mol(-1), while the strongest stacking between two palladium chelates and two nickel chelates has CCSD(T)/CBS energies of -9.21 kcal mol(-1) and -9.50 kcal mol(-1), respectively. The strongest parallel chelate-chelate stacking was found for palladium chelates, with a LC-PBE-D3BJ/aug-cc-pVDZ energy of -6.51 kcal mol(-1). The geometries of the potential surface minima are not the same for the three metals. The geometries of the minima are governed by electrostatic interactions, which are the ones determining the positions of the energy minima. Electrostatic interactions are governed by different electrostatic potentials above the metals, which are very positive for nickel, slightly positive for palladium, and slightly negative for platinum. PB - Royal Soc Chemistry, Cambridge T2 - Physical Chemistry Chemical Physics T1 - Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking VL - 20 IS - 20 SP - 14053 EP - 14060 DO - 10.1039/c7cp06262a ER -
@article{ author = "Malenov, Dušan P. and Zarić, Snežana D.", year = "2018", abstract = "Quantum chemical calculations were performed on model systems of stacking interactions between the acac type chelate rings of nickel, palladium, and platinum. CCSD(T)/CBS calculations showed that chelate-chelate stacking interactions are significantly stronger than chelate-aryl and aryl-aryl stacking interactions. Interaction energy surfaces were calculated at the LC-PBE-D3BJ/aug-cc-pVDZ level, which gives energies in good agreement with CCSD(T)/CBS. The stacking of chelates in an antiparallel orientation is stronger than the stacking in a parallel orientation, which is in agreement with the larger number of antiparallel stacked chelates in crystal structures from the Cambridge Structural Database. The strongest antiparallel chelate-chelate stacking interaction is formed between two platinum chelates, with a CCSD(T)/CBS interaction energy of -9.70 kcal mol(-1), while the strongest stacking between two palladium chelates and two nickel chelates has CCSD(T)/CBS energies of -9.21 kcal mol(-1) and -9.50 kcal mol(-1), respectively. The strongest parallel chelate-chelate stacking was found for palladium chelates, with a LC-PBE-D3BJ/aug-cc-pVDZ energy of -6.51 kcal mol(-1). The geometries of the potential surface minima are not the same for the three metals. The geometries of the minima are governed by electrostatic interactions, which are the ones determining the positions of the energy minima. Electrostatic interactions are governed by different electrostatic potentials above the metals, which are very positive for nickel, slightly positive for palladium, and slightly negative for platinum.", publisher = "Royal Soc Chemistry, Cambridge", journal = "Physical Chemistry Chemical Physics", title = "Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking", volume = "20", number = "20", pages = "14053-14060", doi = "10.1039/c7cp06262a" }
Malenov, D. P.,& Zarić, S. D.. (2018). Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking. in Physical Chemistry Chemical Physics Royal Soc Chemistry, Cambridge., 20(20), 14053-14060. https://doi.org/10.1039/c7cp06262a
Malenov DP, Zarić SD. Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking. in Physical Chemistry Chemical Physics. 2018;20(20):14053-14060. doi:10.1039/c7cp06262a .
Malenov, Dušan P., Zarić, Snežana D., "Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking" in Physical Chemistry Chemical Physics, 20, no. 20 (2018):14053-14060, https://doi.org/10.1039/c7cp06262a . .