Stacking interactions between ruthenium: P -cymene complexes: Combined crystallographic and density functional study
Само за регистроване кориснике
2019
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
A search of the Cambridge Structural Database for stacking interactions between p-cymene (1-methyl-4-isopropylbenzene) ligands of transition metal complexes revealed three preferred interaction geometries, all with an antiparallel orientation. The most frequent one involves both stacking of aromatic rings and C-H/π interactions of methyl substituents with aromatic rings, while the second most frequent has stacking of aromatic rings and C-H/π interactions of methyl groups of isopropyl substituents with aromatic rings. The results of the CSD search are in agreement with the DFT calculations of interaction energies, since all the preferred CSD geometries correspond to minima on potential energy curves. The strongest calculated interaction between p-cymene ligands of model complex [Ru(p-cym)Cl2(NH3)], with a B97-D2/def2-TZVP interaction energy of -7.56 kcal mol-1, corresponds to the most frequent geometry found in crystal structures, that contain mostly ruthenium complexes. This is signifi...cantly stronger than the interaction between benzene ligands of [Ru(benzene)Cl2(NH3)] complexes (-3.93 kcal mol-1), revealing that substituents increase their interaction strength substantially. All interaction geometries and their relative strengths are in agreement with the electrostatic potential of the monomer complex.
Извор:
CrystEngComm, 2019, 21, 47, 7204-7210Издавач:
- Royal Society of Chemistry
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
Напомена:
- Peer-reviewed manuscript: http://cherry.chem.bg.ac.rs/handle/123456789/3839
DOI: 10.1039/c9ce01290g
ISSN: 1466-8033
WoS: 000507597200016
Scopus: 2-s2.0-85075914866
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Malenov, Dušan P. AU - Zarić, Snežana D. PY - 2019 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3802 AB - A search of the Cambridge Structural Database for stacking interactions between p-cymene (1-methyl-4-isopropylbenzene) ligands of transition metal complexes revealed three preferred interaction geometries, all with an antiparallel orientation. The most frequent one involves both stacking of aromatic rings and C-H/π interactions of methyl substituents with aromatic rings, while the second most frequent has stacking of aromatic rings and C-H/π interactions of methyl groups of isopropyl substituents with aromatic rings. The results of the CSD search are in agreement with the DFT calculations of interaction energies, since all the preferred CSD geometries correspond to minima on potential energy curves. The strongest calculated interaction between p-cymene ligands of model complex [Ru(p-cym)Cl2(NH3)], with a B97-D2/def2-TZVP interaction energy of -7.56 kcal mol-1, corresponds to the most frequent geometry found in crystal structures, that contain mostly ruthenium complexes. This is significantly stronger than the interaction between benzene ligands of [Ru(benzene)Cl2(NH3)] complexes (-3.93 kcal mol-1), revealing that substituents increase their interaction strength substantially. All interaction geometries and their relative strengths are in agreement with the electrostatic potential of the monomer complex. PB - Royal Society of Chemistry T2 - CrystEngComm T1 - Stacking interactions between ruthenium: P -cymene complexes: Combined crystallographic and density functional study VL - 21 IS - 47 SP - 7204 EP - 7210 DO - 10.1039/c9ce01290g ER -
@article{ author = "Malenov, Dušan P. and Zarić, Snežana D.", year = "2019", abstract = "A search of the Cambridge Structural Database for stacking interactions between p-cymene (1-methyl-4-isopropylbenzene) ligands of transition metal complexes revealed three preferred interaction geometries, all with an antiparallel orientation. The most frequent one involves both stacking of aromatic rings and C-H/π interactions of methyl substituents with aromatic rings, while the second most frequent has stacking of aromatic rings and C-H/π interactions of methyl groups of isopropyl substituents with aromatic rings. The results of the CSD search are in agreement with the DFT calculations of interaction energies, since all the preferred CSD geometries correspond to minima on potential energy curves. The strongest calculated interaction between p-cymene ligands of model complex [Ru(p-cym)Cl2(NH3)], with a B97-D2/def2-TZVP interaction energy of -7.56 kcal mol-1, corresponds to the most frequent geometry found in crystal structures, that contain mostly ruthenium complexes. This is significantly stronger than the interaction between benzene ligands of [Ru(benzene)Cl2(NH3)] complexes (-3.93 kcal mol-1), revealing that substituents increase their interaction strength substantially. All interaction geometries and their relative strengths are in agreement with the electrostatic potential of the monomer complex.", publisher = "Royal Society of Chemistry", journal = "CrystEngComm", title = "Stacking interactions between ruthenium: P -cymene complexes: Combined crystallographic and density functional study", volume = "21", number = "47", pages = "7204-7210", doi = "10.1039/c9ce01290g" }
Malenov, D. P.,& Zarić, S. D.. (2019). Stacking interactions between ruthenium: P -cymene complexes: Combined crystallographic and density functional study. in CrystEngComm Royal Society of Chemistry., 21(47), 7204-7210. https://doi.org/10.1039/c9ce01290g
Malenov DP, Zarić SD. Stacking interactions between ruthenium: P -cymene complexes: Combined crystallographic and density functional study. in CrystEngComm. 2019;21(47):7204-7210. doi:10.1039/c9ce01290g .
Malenov, Dušan P., Zarić, Snežana D., "Stacking interactions between ruthenium: P -cymene complexes: Combined crystallographic and density functional study" in CrystEngComm, 21, no. 47 (2019):7204-7210, https://doi.org/10.1039/c9ce01290g . .