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Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study

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2020
Authors
Malenov, Dušan P.
Zarić, Snežana D.
Article (Published version)
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Abstract
A Cambridge Structural Database (CSD) search was performed in order to study the stacking interactions of the 7-membered tropylium ring and 8-membered cyclooctatetraenide (COT) ring, coordinated to transition metals via their π-electrons. The search showed that both ligands have very high preference for stacking interactions with large horizontal displacements. These interactions leave tropylium and COT faces available for additional simultaneous (mostly C–H/π and in some cases stacking) interactions, which lead to very stable supramolecular structures. DFT calculations on model molecules derived from CSD crystal structures showed that large offset stacking of both tropylium and COT ligands surpasses −3.0 kcal mol−1, which makes them important contributors to the overall stability of the systems they are found in. Small offset stacking of tropylium and COT ligands, which is the strongest type of stacking, is almost not found in the CSD crystal structures, which can be explained based o...n the fact that they do not enable additional simultaneous interactions with molecules from the environment. Stacking of tropylium and COT ligands occurs at larger offsets than stacking of benzene and cyclopentadienyl ligands, which can be rationalized with their larger size, as well as with their electrostatic potential surfaces.

Source:
CrystEngComm, 2020, 22, 22, 3831-3839
Publisher:
  • Royal Society of Chemistry
Projects:
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
Note:
  • Peer-reviewed manuscript: https://cherry.chem.bg.ac.rs/handle/123456789/4345

DOI: 10.1039/D0CE00501K

ISSN: 1466-8033

WoS: 000540811300011

Scopus: 2-s2.0-85085769145
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URI
http://cherry.chem.bg.ac.rs/handle/123456789/4336
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  • Publikacije
Institution
Hemijski fakultet
TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/4336
AB  - A Cambridge Structural Database (CSD) search was performed in order to study the stacking interactions of the 7-membered tropylium ring and 8-membered cyclooctatetraenide (COT) ring, coordinated to transition metals via their π-electrons. The search showed that both ligands have very high preference for stacking interactions with large horizontal displacements. These interactions leave tropylium and COT faces available for additional simultaneous (mostly C–H/π and in some cases stacking) interactions, which lead to very stable supramolecular structures. DFT calculations on model molecules derived from CSD crystal structures showed that large offset stacking of both tropylium and COT ligands surpasses −3.0 kcal mol−1, which makes them important contributors to the overall stability of the systems they are found in. Small offset stacking of tropylium and COT ligands, which is the strongest type of stacking, is almost not found in the CSD crystal structures, which can be explained based on the fact that they do not enable additional simultaneous interactions with molecules from the environment. Stacking of tropylium and COT ligands occurs at larger offsets than stacking of benzene and cyclopentadienyl ligands, which can be rationalized with their larger size, as well as with their electrostatic potential surfaces.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study
VL  - 22
IS  - 22
SP  - 3831
EP  - 3839
DO  - 10.1039/D0CE00501K
ER  - 
@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2020",
url = "http://cherry.chem.bg.ac.rs/handle/123456789/4336",
abstract = "A Cambridge Structural Database (CSD) search was performed in order to study the stacking interactions of the 7-membered tropylium ring and 8-membered cyclooctatetraenide (COT) ring, coordinated to transition metals via their π-electrons. The search showed that both ligands have very high preference for stacking interactions with large horizontal displacements. These interactions leave tropylium and COT faces available for additional simultaneous (mostly C–H/π and in some cases stacking) interactions, which lead to very stable supramolecular structures. DFT calculations on model molecules derived from CSD crystal structures showed that large offset stacking of both tropylium and COT ligands surpasses −3.0 kcal mol−1, which makes them important contributors to the overall stability of the systems they are found in. Small offset stacking of tropylium and COT ligands, which is the strongest type of stacking, is almost not found in the CSD crystal structures, which can be explained based on the fact that they do not enable additional simultaneous interactions with molecules from the environment. Stacking of tropylium and COT ligands occurs at larger offsets than stacking of benzene and cyclopentadienyl ligands, which can be rationalized with their larger size, as well as with their electrostatic potential surfaces.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study",
volume = "22",
number = "22",
pages = "3831-3839",
doi = "10.1039/D0CE00501K"
}
Malenov DP, Zarić SD. Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study. CrystEngComm. 2020;22(22):3831-3839
Malenov, D. P.,& Zarić, S. D. (2020). Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study.
CrystEngCommRoyal Society of Chemistry., 22(22), 3831-3839.
https://doi.org/10.1039/D0CE00501K
Malenov Dušan P., Zarić Snežana D., "Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study" 22, no. 22 (2020):3831-3839,
https://doi.org/10.1039/D0CE00501K .

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