Structure-defining interactions in the salt cocrystals of [(Me5C5)2Fe]+I3−–XC6H4OH (X = Cl, I): weak noncovalent vs. strong ionic bonding

Yury V. Torubaev; Ivan V. Skabitsky; Konstantin A. Lyssenko

doi:https://doi.org/10.1016/j.mencom.2020.09.009

Structure-defining interactions in the salt cocrystals of [(Me₅C₅)₂Fe]⁺I₃⁻–XC₆H₄OH (X = Cl, I): weak noncovalent vs. strong ionic bonding

Yury V. Torubaev, Ivan V. Skabitsky, Konstantin A. Lyssenko

Research output: Contribution to journal › Article › peer-review

Abstract

In the cocrystalline salts [(Me₅C₅)₂Fe]⁺I₃⁻/(4-XC₆H₄OH) (X = Cl, I), the directionality of X⋯I−I₂ halogen bonds is a significant packing factor notwithstanding their relatively low energies (∼10 kcal mol⁻¹), as compared to the fivefold stronger ionic bonding between [(Me₅C₅)₂Fe⁺] and [I₃]⁻ (∼50 kcal mol⁻¹). This adds significant details to the structural landscape of [(Me₅C₅)₂Fe⁺]I₃ and offers an illustrative example of the stronger structure-defining effect of halogen bonding over the hydrogen one.

Original language	English
Pages (from-to)	580-582
Number of pages	3
Journal	Mendeleev Communications
Volume	30
Issue number	5
DOIs	https://doi.org/10.1016/j.mencom.2020.09.009
State	Published - 1 Sep 2020
Externally published	Yes

Keywords

cocrystals
ferrocene
ferrocenyl
halogen bonding
hydrogen bonding
intermolecular interactions
polyiodide
supramolecular
ternary crystals

All Science Journal Classification (ASJC) codes

Chemistry(all)

Access to Document

https://doi.org/10.1016/j.mencom.2020.09.009

Cite this

@article{889a09acafd34360bdbd29c8ba2c0383,

title = "Structure-defining interactions in the salt cocrystals of [(Me5C5)2Fe]+I3−–XC6H4OH (X = Cl, I): weak noncovalent vs. strong ionic bonding",

abstract = "In the cocrystalline salts [(Me5C5)2Fe]+I3−/(4-XC6H4OH) (X = Cl, I), the directionality of X⋯I−I2 halogen bonds is a significant packing factor notwithstanding their relatively low energies (∼10 kcal mol−1), as compared to the fivefold stronger ionic bonding between [(Me5C5)2Fe+] and [I3]− (∼50 kcal mol−1). This adds significant details to the structural landscape of [(Me5C5)2Fe+]I3 and offers an illustrative example of the stronger structure-defining effect of halogen bonding over the hydrogen one.",

keywords = "cocrystals, ferrocene, ferrocenyl, halogen bonding, hydrogen bonding, intermolecular interactions, polyiodide, supramolecular, ternary crystals",

author = "Torubaev, {Yury V.} and Skabitsky, {Ivan V.} and Lyssenko, {Konstantin A.}",

note = "Funding Information: This work was supported by the Russian Science Foundation (grant no. 19-13-00338). The XRD experiments were performed using the equipment of shared experimental facilities supported by N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences. Publisher Copyright: {\textcopyright} 2020",

year = "2020",

month = sep,

day = "1",

doi = "https://doi.org/10.1016/j.mencom.2020.09.009",

language = "English",

volume = "30",

pages = "580--582",

journal = "Mendeleev Communications",

issn = "0959-9436",

publisher = "Elsevier BV",

number = "5",

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TY - JOUR

T1 - Structure-defining interactions in the salt cocrystals of [(Me5C5)2Fe]+I3−–XC6H4OH (X = Cl, I)

T2 - weak noncovalent vs. strong ionic bonding

AU - Torubaev, Yury V.

AU - Skabitsky, Ivan V.

AU - Lyssenko, Konstantin A.

N1 - Funding Information: This work was supported by the Russian Science Foundation (grant no. 19-13-00338). The XRD experiments were performed using the equipment of shared experimental facilities supported by N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences. Publisher Copyright: © 2020

PY - 2020/9/1

Y1 - 2020/9/1

N2 - In the cocrystalline salts [(Me5C5)2Fe]+I3−/(4-XC6H4OH) (X = Cl, I), the directionality of X⋯I−I2 halogen bonds is a significant packing factor notwithstanding their relatively low energies (∼10 kcal mol−1), as compared to the fivefold stronger ionic bonding between [(Me5C5)2Fe+] and [I3]− (∼50 kcal mol−1). This adds significant details to the structural landscape of [(Me5C5)2Fe+]I3 and offers an illustrative example of the stronger structure-defining effect of halogen bonding over the hydrogen one.

AB - In the cocrystalline salts [(Me5C5)2Fe]+I3−/(4-XC6H4OH) (X = Cl, I), the directionality of X⋯I−I2 halogen bonds is a significant packing factor notwithstanding their relatively low energies (∼10 kcal mol−1), as compared to the fivefold stronger ionic bonding between [(Me5C5)2Fe+] and [I3]− (∼50 kcal mol−1). This adds significant details to the structural landscape of [(Me5C5)2Fe+]I3 and offers an illustrative example of the stronger structure-defining effect of halogen bonding over the hydrogen one.

KW - cocrystals

KW - ferrocene

KW - ferrocenyl

KW - halogen bonding

KW - hydrogen bonding

KW - intermolecular interactions

KW - polyiodide

KW - supramolecular

KW - ternary crystals

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U2 - https://doi.org/10.1016/j.mencom.2020.09.009

DO - https://doi.org/10.1016/j.mencom.2020.09.009

M3 - Article

SN - 0959-9436

VL - 30

SP - 580

EP - 582

JO - Mendeleev Communications

JF - Mendeleev Communications

IS - 5

ER -