Stacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study
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The analysis of crystal structures deposited in the Cambridge Structural Database showed that indenyl ligands of transition metal complexes prefer to form stacking interactions with one of the three geometries: two of them (types 1 and 2) at small horizontal displacements and one (type 3) at large horizontal displacements. Density functional theory calculations on several model molecules showed that types 1 and 2 are minima at potential energy surfaces, with substantial interaction energies that surpass −8.0 kcal/mol. Type 3 has a small energy contribution (around −2.0 kcal/mol) to the stability of supramolecular structures; however, it is combined with simultaneous stronger stacking or aromatic C–H/π interactions. Stacking of indenyl ligands is significantly stronger than the stacking of corresponding cyclopentadienyl ligands (−3.0 kcal/mol), due to the larger size of the indenyl ligand. The strength of stacking interactions depends on the electrostatic potential surface of indenyl li...gands, depending on the nature and number of the other ligands of the transition metal.
Кључне речи:
Ligands / Crystal structure / Aromatic compounds / Electrostatic potential / Mathematical methodsИзвор:
Crystal Growth & Design, 2020, 20, 7, 4491-4502Издавач:
- American Chemical Society
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
Напомена:
- This is the peer-reviewed version of the following article: Malenov, D. P.; Zarić, S. D. Stacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study. Crystal Growth & Design 2020, 20 (7), 4491–4502. https://doi.org/10.1021/acs.cgd.0c00303.
DOI: 10.1021/acs.cgd.0c00303
ISSN: 1528-7483
WoS: 000546699900031
Scopus: 2-s2.0-85085758185
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Malenov, Dušan P. AU - Zarić, Snežana D. PY - 2020 UR - https://cherry.chem.bg.ac.rs/handle/123456789/4345 AB - The analysis of crystal structures deposited in the Cambridge Structural Database showed that indenyl ligands of transition metal complexes prefer to form stacking interactions with one of the three geometries: two of them (types 1 and 2) at small horizontal displacements and one (type 3) at large horizontal displacements. Density functional theory calculations on several model molecules showed that types 1 and 2 are minima at potential energy surfaces, with substantial interaction energies that surpass −8.0 kcal/mol. Type 3 has a small energy contribution (around −2.0 kcal/mol) to the stability of supramolecular structures; however, it is combined with simultaneous stronger stacking or aromatic C–H/π interactions. Stacking of indenyl ligands is significantly stronger than the stacking of corresponding cyclopentadienyl ligands (−3.0 kcal/mol), due to the larger size of the indenyl ligand. The strength of stacking interactions depends on the electrostatic potential surface of indenyl ligands, depending on the nature and number of the other ligands of the transition metal. PB - American Chemical Society T2 - Crystal Growth & Design T1 - Stacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study VL - 20 IS - 7 SP - 4491 EP - 4502 DO - 10.1021/acs.cgd.0c00303 ER -
@article{ author = "Malenov, Dušan P. and Zarić, Snežana D.", year = "2020", abstract = "The analysis of crystal structures deposited in the Cambridge Structural Database showed that indenyl ligands of transition metal complexes prefer to form stacking interactions with one of the three geometries: two of them (types 1 and 2) at small horizontal displacements and one (type 3) at large horizontal displacements. Density functional theory calculations on several model molecules showed that types 1 and 2 are minima at potential energy surfaces, with substantial interaction energies that surpass −8.0 kcal/mol. Type 3 has a small energy contribution (around −2.0 kcal/mol) to the stability of supramolecular structures; however, it is combined with simultaneous stronger stacking or aromatic C–H/π interactions. Stacking of indenyl ligands is significantly stronger than the stacking of corresponding cyclopentadienyl ligands (−3.0 kcal/mol), due to the larger size of the indenyl ligand. The strength of stacking interactions depends on the electrostatic potential surface of indenyl ligands, depending on the nature and number of the other ligands of the transition metal.", publisher = "American Chemical Society", journal = "Crystal Growth & Design", title = "Stacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study", volume = "20", number = "7", pages = "4491-4502", doi = "10.1021/acs.cgd.0c00303" }
Malenov, D. P.,& Zarić, S. D.. (2020). Stacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study. in Crystal Growth & Design American Chemical Society., 20(7), 4491-4502. https://doi.org/10.1021/acs.cgd.0c00303
Malenov DP, Zarić SD. Stacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study. in Crystal Growth & Design. 2020;20(7):4491-4502. doi:10.1021/acs.cgd.0c00303 .
Malenov, Dušan P., Zarić, Snežana D., "Stacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study" in Crystal Growth & Design, 20, no. 7 (2020):4491-4502, https://doi.org/10.1021/acs.cgd.0c00303 . .