Diaryliodonium Tetracyanidometallates Self-Assemble into Halogen-Bonded Square-Like Arrays

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Diaryliodonium Tetracyanidometallates Self-Assemble into Halogen-Bonded Square-Like Arrays. / Suslonov, Vitalii V.; Soldatova, Natalia S.; Postnikov, Pavel S.; Resnati, Giuseppe; Kukushkin, Vadim Yu ; Ivanov, Daniil M.; Bokach, Nadezhda A.

In: Crystal Growth and Design, Vol. 22, No. 4, 25.03.2022, p. 2749-2758.

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

BibTeX

@article{38aa766a801f4238a3df257fe6c60228,

title = "Diaryliodonium Tetracyanidometallates Self-Assemble into Halogen-Bonded Square-Like Arrays",

abstract = "Two diphenyliodonium tetracyanidometallates, [Ph2I]2[M(CN)4] (M = Ni and Pd), were prepared through anion metathesis. Their X-ray structural analyses show that the structure-defining contact for both crystals is the charge-assisted I···N halogen bond (HaB) formed between the I atom of the iodonium cations and the N atoms of the CN-ligands. These HaBs assemble the bidentate and 90°-orienting HaB donor Ph2I+and the tetradentate, square planar, and 90/180°-orienting HaB acceptors [M(CN)4]2-into supramolecular rectangles, which further assemble into infinite chains by sharing the vertexes occupied by the [M(CN)4]2-anions. The noncovalent nature of these contacts was confirmed by density functional theory calculations (M06/def2-TZVP) followed by combined topological analysis of the electron density distribution in the quantum theory of the atoms-in-molecules approach and noncovalent interaction analysis. The philicities of the HaB partners were further verified by the analysis of electron localization function projections, electron density/electrostatic potential profiles along the I···N bond paths, natural bond orbital analysis, and the natural population analysis or atoms-in-molecules charge sums in model systems.",

author = "Suslonov, {Vitalii V.} and Soldatova, {Natalia S.} and Postnikov, {Pavel S.} and Giuseppe Resnati and Kukushkin, {Vadim Yu} and Ivanov, {Daniil M.} and Bokach, {Nadezhda A.}",

year = "2022",

month = mar,

day = "25",

doi = "10.1021/acs.cgd.2c00175",

language = "English",

volume = "22",

pages = "2749--2758",

journal = "Crystal Growth and Design",

issn = "1528-7483",

publisher = "American Chemical Society",

number = "4",

}

RIS

TY - JOUR

T1 - Diaryliodonium Tetracyanidometallates Self-Assemble into Halogen-Bonded Square-Like Arrays

AU - Suslonov, Vitalii V.

AU - Soldatova, Natalia S.

AU - Postnikov, Pavel S.

AU - Resnati, Giuseppe

AU - Kukushkin, Vadim Yu

AU - Ivanov, Daniil M.

AU - Bokach, Nadezhda A.

PY - 2022/3/25

Y1 - 2022/3/25

N2 - Two diphenyliodonium tetracyanidometallates, [Ph2I]2[M(CN)4] (M = Ni and Pd), were prepared through anion metathesis. Their X-ray structural analyses show that the structure-defining contact for both crystals is the charge-assisted I···N halogen bond (HaB) formed between the I atom of the iodonium cations and the N atoms of the CN-ligands. These HaBs assemble the bidentate and 90°-orienting HaB donor Ph2I+and the tetradentate, square planar, and 90/180°-orienting HaB acceptors [M(CN)4]2-into supramolecular rectangles, which further assemble into infinite chains by sharing the vertexes occupied by the [M(CN)4]2-anions. The noncovalent nature of these contacts was confirmed by density functional theory calculations (M06/def2-TZVP) followed by combined topological analysis of the electron density distribution in the quantum theory of the atoms-in-molecules approach and noncovalent interaction analysis. The philicities of the HaB partners were further verified by the analysis of electron localization function projections, electron density/electrostatic potential profiles along the I···N bond paths, natural bond orbital analysis, and the natural population analysis or atoms-in-molecules charge sums in model systems.

AB - Two diphenyliodonium tetracyanidometallates, [Ph2I]2[M(CN)4] (M = Ni and Pd), were prepared through anion metathesis. Their X-ray structural analyses show that the structure-defining contact for both crystals is the charge-assisted I···N halogen bond (HaB) formed between the I atom of the iodonium cations and the N atoms of the CN-ligands. These HaBs assemble the bidentate and 90°-orienting HaB donor Ph2I+and the tetradentate, square planar, and 90/180°-orienting HaB acceptors [M(CN)4]2-into supramolecular rectangles, which further assemble into infinite chains by sharing the vertexes occupied by the [M(CN)4]2-anions. The noncovalent nature of these contacts was confirmed by density functional theory calculations (M06/def2-TZVP) followed by combined topological analysis of the electron density distribution in the quantum theory of the atoms-in-molecules approach and noncovalent interaction analysis. The philicities of the HaB partners were further verified by the analysis of electron localization function projections, electron density/electrostatic potential profiles along the I···N bond paths, natural bond orbital analysis, and the natural population analysis or atoms-in-molecules charge sums in model systems.

UR - http://www.scopus.com/inward/record.url?scp=85127623336&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/9c053c4e-524a-3137-9f97-69670b81e93a/

U2 - 10.1021/acs.cgd.2c00175

DO - 10.1021/acs.cgd.2c00175

M3 - Article

AN - SCOPUS:85127623336

VL - 22

SP - 2749

EP - 2758

JO - Crystal Growth and Design

JF - Crystal Growth and Design

SN - 1528-7483

IS - 4

ER -

ID: 100021360