Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study
Конференцијски прилог (Објављена верзија)
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The effects of alkyl substituents on stacking interactions of aromatic ligands in organometallic compounds were studied on two most common ligands with substituents pentamethylcyclopentadienyl (Cp*) and 1-methyl-4-isopropylbenzene (p-cymene). The analysis ofgeometries of interactions found in crystal structures deposited in the Cambridge Structural Database indicated that substituents are involved in interactions with aromatic rings, indicating the combination of stacking and C-and p-cymene ligands. Quantum chemical calculations on p-cymene half-sandwich ruthenium(II) compound showed that additional CB97D2/def2-TZVP interaction energy between two p-cymenecomplexes is -7.56 kcal/mol, while the interaction energy between two corresponding benzene complexes is -3.93 kcal/mol. Ruthenium p-cymene complexes can engage in stacking interactions with large horizontal displacements combined with interactions between the substituents, with a significant interaction energy of -4.57 kcal/mol. These... studies show that substituents strengthen stacking interactions of coordinated aromatic rings and modulate their geometries by providing additional simultaneous interactions.
Кључне речи:
stacking interactions / crystal structures / density functional theoryИзвор:
2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 2023, 625-628Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
Колекције
Институција/група
Inovacioni centar / Innovation CentreTY - CONF AU - Malenov, Dušan P. AU - Blagojević Filipović, Jelena P. AU - Zarić, Snežana D. PY - 2023 UR - http://cherry.chem.bg.ac.rs/handle/123456789/6345 AB - The effects of alkyl substituents on stacking interactions of aromatic ligands in organometallic compounds were studied on two most common ligands with substituents pentamethylcyclopentadienyl (Cp*) and 1-methyl-4-isopropylbenzene (p-cymene). The analysis ofgeometries of interactions found in crystal structures deposited in the Cambridge Structural Database indicated that substituents are involved in interactions with aromatic rings, indicating the combination of stacking and C-and p-cymene ligands. Quantum chemical calculations on p-cymene half-sandwich ruthenium(II) compound showed that additional CB97D2/def2-TZVP interaction energy between two p-cymenecomplexes is -7.56 kcal/mol, while the interaction energy between two corresponding benzene complexes is -3.93 kcal/mol. Ruthenium p-cymene complexes can engage in stacking interactions with large horizontal displacements combined with interactions between the substituents, with a significant interaction energy of -4.57 kcal/mol. These studies show that substituents strengthen stacking interactions of coordinated aromatic rings and modulate their geometries by providing additional simultaneous interactions. C3 - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 T1 - Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study SP - 625 EP - 628 DO - 10.46793/ICCBI23.625M ER -
@conference{ author = "Malenov, Dušan P. and Blagojević Filipović, Jelena P. and Zarić, Snežana D.", year = "2023", abstract = "The effects of alkyl substituents on stacking interactions of aromatic ligands in organometallic compounds were studied on two most common ligands with substituents pentamethylcyclopentadienyl (Cp*) and 1-methyl-4-isopropylbenzene (p-cymene). The analysis ofgeometries of interactions found in crystal structures deposited in the Cambridge Structural Database indicated that substituents are involved in interactions with aromatic rings, indicating the combination of stacking and C-and p-cymene ligands. Quantum chemical calculations on p-cymene half-sandwich ruthenium(II) compound showed that additional CB97D2/def2-TZVP interaction energy between two p-cymenecomplexes is -7.56 kcal/mol, while the interaction energy between two corresponding benzene complexes is -3.93 kcal/mol. Ruthenium p-cymene complexes can engage in stacking interactions with large horizontal displacements combined with interactions between the substituents, with a significant interaction energy of -4.57 kcal/mol. These studies show that substituents strengthen stacking interactions of coordinated aromatic rings and modulate their geometries by providing additional simultaneous interactions.", journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023", title = "Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study", pages = "625-628", doi = "10.46793/ICCBI23.625M" }
Malenov, D. P., Blagojević Filipović, J. P.,& Zarić, S. D.. (2023). Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 625-628. https://doi.org/10.46793/ICCBI23.625M
Malenov DP, Blagojević Filipović JP, Zarić SD. Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:625-628. doi:10.46793/ICCBI23.625M .
Malenov, Dušan P., Blagojević Filipović, Jelena P., Zarić, Snežana D., "Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):625-628, https://doi.org/10.46793/ICCBI23.625M . .