Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves
Abstract
Accurate values for the energies of stacking interactions of nickel-and copper-based six-membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the omega B97xD/def2-TZVP level are in excellent agreement with CCSD(T)/CBS values. The energies of [Cu(C3H3O2)(HCO2)] and [Ni(C3H3O2)(HCO2)] chelates stacking with benzene are -6.39 and -4.77 kcal mol(-1), respectively. Understanding these interactions might be important for materials with properties that are dependent on stacking interactions.
Keywords:
benzene / computational chemistry / electrostatic potential / metal chelates / stacking interactionsSource:
Chemphyschem, 2014, 15, 12, 2458-2461Publisher:
- Wiley-V C H Verlag Gmbh, Weinheim
Funding / projects:
- Noncovalent interactions of pi-systems and their role in molecular recognition (RS-MESTD-Basic Research (BR or ON)-172065)
- Qatar Foundation for Education, Science and Community Development
DOI: 10.1002/cphc.201402114
ISSN: 1439-4235
PubMed: 24980266
WoS: 000340480600007
Scopus: 2-s2.0-84906094111
Collections
Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Malenov, Dušan P. AU - Ninković, Dragan AU - Sredojević, Dušan N. AU - Zarić, Snežana D. PY - 2014 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1830 AB - Accurate values for the energies of stacking interactions of nickel-and copper-based six-membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the omega B97xD/def2-TZVP level are in excellent agreement with CCSD(T)/CBS values. The energies of [Cu(C3H3O2)(HCO2)] and [Ni(C3H3O2)(HCO2)] chelates stacking with benzene are -6.39 and -4.77 kcal mol(-1), respectively. Understanding these interactions might be important for materials with properties that are dependent on stacking interactions. PB - Wiley-V C H Verlag Gmbh, Weinheim T2 - Chemphyschem T1 - Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves VL - 15 IS - 12 SP - 2458 EP - 2461 DO - 10.1002/cphc.201402114 ER -
@article{ author = "Malenov, Dušan P. and Ninković, Dragan and Sredojević, Dušan N. and Zarić, Snežana D.", year = "2014", abstract = "Accurate values for the energies of stacking interactions of nickel-and copper-based six-membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the omega B97xD/def2-TZVP level are in excellent agreement with CCSD(T)/CBS values. The energies of [Cu(C3H3O2)(HCO2)] and [Ni(C3H3O2)(HCO2)] chelates stacking with benzene are -6.39 and -4.77 kcal mol(-1), respectively. Understanding these interactions might be important for materials with properties that are dependent on stacking interactions.", publisher = "Wiley-V C H Verlag Gmbh, Weinheim", journal = "Chemphyschem", title = "Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves", volume = "15", number = "12", pages = "2458-2461", doi = "10.1002/cphc.201402114" }
Malenov, D. P., Ninković, D., Sredojević, D. N.,& Zarić, S. D.. (2014). Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves. in Chemphyschem Wiley-V C H Verlag Gmbh, Weinheim., 15(12), 2458-2461. https://doi.org/10.1002/cphc.201402114
Malenov DP, Ninković D, Sredojević DN, Zarić SD. Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves. in Chemphyschem. 2014;15(12):2458-2461. doi:10.1002/cphc.201402114 .
Malenov, Dušan P., Ninković, Dragan, Sredojević, Dušan N., Zarić, Snežana D., "Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves" in Chemphyschem, 15, no. 12 (2014):2458-2461, https://doi.org/10.1002/cphc.201402114 . .