Open Access
Crystals, volume 12, issue 3, pages 412
Halogen Bonding and CO-Ligand Blue-Shift in Hybrid Organic—Organometallic Cocrystals [CpFe(CO)2 X] (C2 I4 ) (X = Cl, Br)
Publication type: Journal Article
Publication date: 2022-03-17
Inorganic Chemistry
General Chemical Engineering
Condensed Matter Physics
General Materials Science
Abstract
This work is focused on the complex interplay of geometry of I⋯X halogen bonds (HaB) and intermolecular interaction energy in two isomorphic cocrystals [CpFe(CO)2X] (C2I4) (X = Cl (1), Br (2)). Their IR-spectroscopic measurements in solid state and solution demonstrate the blue-shift of CO vibration bands, resulting from I⋯X HaB. The reluctance of their iodide congener [CpFe(CO)2I] to form the expected cocrystal [CpFe(CO)2I] (C2I4) is discussed in terms of different molecular electrostatic potential (MEP) of the surface of iodide ligands, as compared with chloride and bromide, which dictate a different angular geometry of HaB around the metal-I and metal-Br/Cl HaB acceptors. This study also suggests C2I4 as a reliable HaB donor coformer for metal-halide HaB acceptors in the crystal engineering of hybrid metal–organic systems.
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Torubaev Y. V. et al. Halogen Bonding and CO-Ligand Blue-Shift in Hybrid Organic—Organometallic Cocrystals [CpFe(CO)2X] (C2I4) (X = Cl, Br) // Crystals. 2022. Vol. 12. No. 3. p. 412.
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Torubaev Y. V., Skabitskiy I., Shapovalov S., Tikhonova O., Popova A. Halogen Bonding and CO-Ligand Blue-Shift in Hybrid Organic—Organometallic Cocrystals [CpFe(CO)2X] (C2I4) (X = Cl, Br) // Crystals. 2022. Vol. 12. No. 3. p. 412.
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TY - JOUR
DO - 10.3390/cryst12030412
UR - https://doi.org/10.3390%2Fcryst12030412
TI - Halogen Bonding and CO-Ligand Blue-Shift in Hybrid Organic—Organometallic Cocrystals [CpFe(CO)2X] (C2I4) (X = Cl, Br)
T2 - Crystals
AU - Skabitskiy, Ivan
AU - Shapovalov, Sergey
AU - Popova, Anna
AU - Tikhonova, Olga
AU - Torubaev, Yu. V.
PY - 2022
DA - 2022/03/17 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 412
IS - 3
VL - 12
SN - 2073-4352
SN - 0172-5076
ER -
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@article{2022_Torubaev,
author = {Ivan Skabitskiy and Sergey Shapovalov and Anna Popova and Olga Tikhonova and Yu. V. Torubaev},
title = {Halogen Bonding and CO-Ligand Blue-Shift in Hybrid Organic—Organometallic Cocrystals [CpFe(CO)2X] (C2I4) (X = Cl, Br)},
journal = {Crystals},
year = {2022},
volume = {12},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {mar},
url = {https://doi.org/10.3390%2Fcryst12030412},
number = {3},
pages = {412},
doi = {10.3390/cryst12030412}
}
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Torubaev, Yu. V., et al. “Halogen Bonding and CO-Ligand Blue-Shift in Hybrid Organic—Organometallic Cocrystals [CpFe(CO)2X] (C2I4) (X = Cl, Br).” Crystals, vol. 12, no. 3, Mar. 2022, p. 412. https://doi.org/10.3390%2Fcryst12030412.