Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements
Само за регистроване кориснике
2016
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Приказ свих података о документуАпстракт
Stacking interactions between two benzene molecules that coordinate transition metal ions within organometallic sandwich and half-sandwich compounds were investigated by performing Cambridge Structural Database (CSD) search and DFT-D calculations. Calculations of interaction energies revealed that stacking interactions between coordinating benzenes of sandwich (-3.69 kcal/mol) and half-sandwich compounds (-3.29 kcal/mol) are significantly stronger than the stacking interaction between noncoordinating benzenes (-2.7 kcal/mol). At large horizontal displacements (offset r = 5.0 angstrom), these sandwich parallel to sandwich interactions are remarkably strong (-3.03 kcal/mol)) while half-sandwich parallel to half-sandwich interactions are significantly weaker (-1.27 kcal/mol). The results of calculations are in good agreement with the data in the crystal structures from the CSD, where 76% of sandwich parallel to sandwich contacts have large horizontal displacements, which is significantly ...more than 46% of half-sandwich parallel to half-sandwich contacts arranged in this fashion. The study provides valuable information about interactions of aromatic molecules relevant to crystal engineering, materials design, and molecular recognition.
Извор:
Crystal Growth & Design, 2016, 16, 8, 4169-4172Издавач:
- American Chemical Society (ACS)
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
DOI: 10.1021/acs.cgd.5b01514
ISSN: 1528-7483
WoS: 000380968200002
Scopus: 2-s2.0-84982732992
Институција/група
IHTMTY - JOUR AU - Malenov, Dušan P. AU - Dragelj, Jovan Lj AU - Janjić, Goran AU - Zarić, Snežana D. PY - 2016 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1877 AB - Stacking interactions between two benzene molecules that coordinate transition metal ions within organometallic sandwich and half-sandwich compounds were investigated by performing Cambridge Structural Database (CSD) search and DFT-D calculations. Calculations of interaction energies revealed that stacking interactions between coordinating benzenes of sandwich (-3.69 kcal/mol) and half-sandwich compounds (-3.29 kcal/mol) are significantly stronger than the stacking interaction between noncoordinating benzenes (-2.7 kcal/mol). At large horizontal displacements (offset r = 5.0 angstrom), these sandwich parallel to sandwich interactions are remarkably strong (-3.03 kcal/mol)) while half-sandwich parallel to half-sandwich interactions are significantly weaker (-1.27 kcal/mol). The results of calculations are in good agreement with the data in the crystal structures from the CSD, where 76% of sandwich parallel to sandwich contacts have large horizontal displacements, which is significantly more than 46% of half-sandwich parallel to half-sandwich contacts arranged in this fashion. The study provides valuable information about interactions of aromatic molecules relevant to crystal engineering, materials design, and molecular recognition. PB - American Chemical Society (ACS) T2 - Crystal Growth & Design T1 - Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements VL - 16 IS - 8 SP - 4169 EP - 4172 DO - 10.1021/acs.cgd.5b01514 ER -
@article{ author = "Malenov, Dušan P. and Dragelj, Jovan Lj and Janjić, Goran and Zarić, Snežana D.", year = "2016", abstract = "Stacking interactions between two benzene molecules that coordinate transition metal ions within organometallic sandwich and half-sandwich compounds were investigated by performing Cambridge Structural Database (CSD) search and DFT-D calculations. Calculations of interaction energies revealed that stacking interactions between coordinating benzenes of sandwich (-3.69 kcal/mol) and half-sandwich compounds (-3.29 kcal/mol) are significantly stronger than the stacking interaction between noncoordinating benzenes (-2.7 kcal/mol). At large horizontal displacements (offset r = 5.0 angstrom), these sandwich parallel to sandwich interactions are remarkably strong (-3.03 kcal/mol)) while half-sandwich parallel to half-sandwich interactions are significantly weaker (-1.27 kcal/mol). The results of calculations are in good agreement with the data in the crystal structures from the CSD, where 76% of sandwich parallel to sandwich contacts have large horizontal displacements, which is significantly more than 46% of half-sandwich parallel to half-sandwich contacts arranged in this fashion. The study provides valuable information about interactions of aromatic molecules relevant to crystal engineering, materials design, and molecular recognition.", publisher = "American Chemical Society (ACS)", journal = "Crystal Growth & Design", title = "Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements", volume = "16", number = "8", pages = "4169-4172", doi = "10.1021/acs.cgd.5b01514" }
Malenov, D. P., Dragelj, J. L., Janjić, G.,& Zarić, S. D.. (2016). Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements. in Crystal Growth & Design American Chemical Society (ACS)., 16(8), 4169-4172. https://doi.org/10.1021/acs.cgd.5b01514
Malenov DP, Dragelj JL, Janjić G, Zarić SD. Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements. in Crystal Growth & Design. 2016;16(8):4169-4172. doi:10.1021/acs.cgd.5b01514 .
Malenov, Dušan P., Dragelj, Jovan Lj, Janjić, Goran, Zarić, Snežana D., "Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements" in Crystal Growth & Design, 16, no. 8 (2016):4169-4172, https://doi.org/10.1021/acs.cgd.5b01514 . .