TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Antonijević, Ivana
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2423
AB  - Stacking interactions of organometallic sandwich and half-sandwich compounds with cyclopentadienyl (Cp) were studied by searching and observing the crystal structures in the Cambridge Structural Database and performing density functional calculations. The strongest calculated interactions are at an offset of 1.5 angstrom with energies for sandwich and half-sandwich dimers of -3.37 and -2.87 kcal mol(-1), respectively, somewhat stronger than the stacking interaction between two benzene molecules, -2.73 kcal mol(-1). At large offsets of 5.0 angstrom, 74% of the strongest energy is preserved for the sandwich dimer and only 29% for the half-sandwich dimer. In crystal structures, for sandwich compounds, the stacking at large offsets is dominant (73%), since the interaction at large offsets is relatively strong, and the geometries enable additional simultaneous interactions with Cp faces. The stacking at large offsets between half-sandwich compounds is less dominant, since the interaction is weaker. However, Cp half-sandwich compounds stack at large offsets unexpectedly often (almost 60%), since the branching of their other ligands in the compound favors more simultaneous interactions with Cp faces. Strong interaction at large offsets for sandwich compounds is the consequence of favorable electrostatic interaction, which is not the feature of stacking between half-sandwich compounds.
PB  - Royal Soc Chemistry, Cambridge
T2  - Crystengcomm
T1  - Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets
VL  - 20
IS  - 31
SP  - 4506
EP  - 4514
DO  - 10.1039/c8ce00597d
ER  - 

@article{
author = "Malenov, Dušan P. and Antonijević, Ivana and Hall, Michael B. and Zarić, Snežana D.",
year = "2018",
abstract = "Stacking interactions of organometallic sandwich and half-sandwich compounds with cyclopentadienyl (Cp) were studied by searching and observing the crystal structures in the Cambridge Structural Database and performing density functional calculations. The strongest calculated interactions are at an offset of 1.5 angstrom with energies for sandwich and half-sandwich dimers of -3.37 and -2.87 kcal mol(-1), respectively, somewhat stronger than the stacking interaction between two benzene molecules, -2.73 kcal mol(-1). At large offsets of 5.0 angstrom, 74% of the strongest energy is preserved for the sandwich dimer and only 29% for the half-sandwich dimer. In crystal structures, for sandwich compounds, the stacking at large offsets is dominant (73%), since the interaction at large offsets is relatively strong, and the geometries enable additional simultaneous interactions with Cp faces. The stacking at large offsets between half-sandwich compounds is less dominant, since the interaction is weaker. However, Cp half-sandwich compounds stack at large offsets unexpectedly often (almost 60%), since the branching of their other ligands in the compound favors more simultaneous interactions with Cp faces. Strong interaction at large offsets for sandwich compounds is the consequence of favorable electrostatic interaction, which is not the feature of stacking between half-sandwich compounds.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Crystengcomm",
title = "Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets",
volume = "20",
number = "31",
pages = "4506-4514",
doi = "10.1039/c8ce00597d"
}

Malenov, D. P., Antonijević, I., Hall, M. B.,& Zarić, S. D.. (2018). Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. in Crystengcomm
Royal Soc Chemistry, Cambridge., 20(31), 4506-4514.
https://doi.org/10.1039/c8ce00597d

Malenov DP, Antonijević I, Hall MB, Zarić SD. Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. in Crystengcomm. 2018;20(31):4506-4514.
doi:10.1039/c8ce00597d .

Malenov, Dušan P., Antonijević, Ivana, Hall, Michael B., Zarić, Snežana D., "Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets" in Crystengcomm, 20, no. 31 (2018):4506-4514,
https://doi.org/10.1039/c8ce00597d . .