CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings
Abstract
The calculations have been done for CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring. The results show that there is an attractive electrostatic interaction, while dispersion component is a major source of attractive interacting energies. The interaction was compared with CH/pi, interaction between two benzene rings. The comparison shows that two interactions are quite similar, enabling to estimate the energy of CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring to be about 10.5 kJ/mol. The results indicate that CH/pi interactions of chelate ring in various molecular systems can be as important as CH/pi interactions of phenyl ring. (c) 2006 Elsevier B.V. All rights reserved.
Keywords:
CH/pi interaction / DFT / MP2 / chelateSource:
Inorganica Chimica Acta, 2006, 359, 13, 4427-4430Publisher:
- Elsevier Science Sa, Lausanne
Funding / projects:
DOI: 10.1016/j.ica.2006.06.022
ISSN: 0020-1693
WoS: 000240862000037
Scopus: 2-s2.0-33748175511
Collections
Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Milčić, Miloš K. AU - Medaković, Vesna AU - Zarić, Snežana D. PY - 2006 UR - https://cherry.chem.bg.ac.rs/handle/123456789/805 AB - The calculations have been done for CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring. The results show that there is an attractive electrostatic interaction, while dispersion component is a major source of attractive interacting energies. The interaction was compared with CH/pi, interaction between two benzene rings. The comparison shows that two interactions are quite similar, enabling to estimate the energy of CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring to be about 10.5 kJ/mol. The results indicate that CH/pi interactions of chelate ring in various molecular systems can be as important as CH/pi interactions of phenyl ring. (c) 2006 Elsevier B.V. All rights reserved. PB - Elsevier Science Sa, Lausanne T2 - Inorganica Chimica Acta T1 - CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings VL - 359 IS - 13 SP - 4427 EP - 4430 DO - 10.1016/j.ica.2006.06.022 ER -
@article{ author = "Milčić, Miloš K. and Medaković, Vesna and Zarić, Snežana D.", year = "2006", abstract = "The calculations have been done for CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring. The results show that there is an attractive electrostatic interaction, while dispersion component is a major source of attractive interacting energies. The interaction was compared with CH/pi, interaction between two benzene rings. The comparison shows that two interactions are quite similar, enabling to estimate the energy of CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring to be about 10.5 kJ/mol. The results indicate that CH/pi interactions of chelate ring in various molecular systems can be as important as CH/pi interactions of phenyl ring. (c) 2006 Elsevier B.V. All rights reserved.", publisher = "Elsevier Science Sa, Lausanne", journal = "Inorganica Chimica Acta", title = "CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings", volume = "359", number = "13", pages = "4427-4430", doi = "10.1016/j.ica.2006.06.022" }
Milčić, M. K., Medaković, V.,& Zarić, S. D.. (2006). CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings. in Inorganica Chimica Acta Elsevier Science Sa, Lausanne., 359(13), 4427-4430. https://doi.org/10.1016/j.ica.2006.06.022
Milčić MK, Medaković V, Zarić SD. CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings. in Inorganica Chimica Acta. 2006;359(13):4427-4430. doi:10.1016/j.ica.2006.06.022 .
Milčić, Miloš K., Medaković, Vesna, Zarić, Snežana D., "CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings" in Inorganica Chimica Acta, 359, no. 13 (2006):4427-4430, https://doi.org/10.1016/j.ica.2006.06.022 . .