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

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2016
Authors
Malenov, Dusan 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:
  • Amer Chemical Soc, Washington
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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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1877
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IHTM

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