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Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements

Authorized Users Only
2016
Authors
Malenov, Dušan P.
Dragelj, Jovan Lj
Janjić, Goran
Zarić, Snežana D.
Article (Published version)
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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.

Source:
Crystal Growth & Design, 2016, 16, 8, 4169-4172
Publisher:
  • American Chemical Society (ACS)
Funding / projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)

DOI: 10.1021/acs.cgd.5b01514

ISSN: 1528-7483

WoS: 000380968200002

Scopus: 2-s2.0-84982732992
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22
21
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1877
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  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - 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 . .

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