Interactions of aromatic rings in the crystal structures of hybrid polyoxometalates and Ru clusters

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Interactions of aromatic rings in the crystal structures of hybrid polyoxometalates and Ru clusters. / Abramov, Pavel A.; Novikov, Alexander S.; Sokolov, Maxim N.

в: CrystEngComm, Том 23, № 36, 28.09.2021, стр. 6409-6417.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{ea6005e9054b46f4b30ded2e12e0f058,

title = "Interactions of aromatic rings in the crystal structures of hybrid polyoxometalates and Ru clusters",

abstract = "This work reports analysis of the π-π interactions between {(arene)Ru}2+and related fragments {Cp*M}2+(Cp* = C5(CH3)5−; M = Rh, Ir) grafted on polyoxometalates (POMs). Ru clusters bearing {(arene)Ru}2+groups are also included in the analysis. Considering the π-π interactions as structural vectors results in coordination networks of different types including dimers, chains or even 3D frameworks. The later structural organization suggests the use of such compounds as πOF materials. Quantum chemical calculations together with QTAIM analysis reveal that these π-π interactions are attractive and weak (estimated strength for each individual C⋯C contact does not exceed 1 kcal mol−1). In the case of layered Na4[{Cp*Ir}2Nb6O19]·22H2O, bond critical points (3, −1) for C⋯C contacts responsible for π-π interactions are not found at all, thus defining this as a kind of graphite type structure.",

keywords = "PI-PI INTERACTION, ZETA BASIS-SETS, MOLECULAR-STRUCTURE, AB-INITIO, COMPLEXES, STACKING, BENZENE, DFT, HYDROGENATION, COORDINATION",

author = "Abramov, {Pavel A.} and Novikov, {Alexander S.} and Sokolov, {Maxim N.}",

note = "Publisher Copyright: {\textcopyright} The Royal Society of Chemistry 2021.",

year = "2021",

month = sep,

day = "28",

doi = "10.1039/d1ce00716e",

language = "English",

volume = "23",

pages = "6409--6417",

journal = "CrystEngComm",

issn = "1466-8033",

publisher = "Royal Society of Chemistry",

number = "36",

}

RIS

TY - JOUR

T1 - Interactions of aromatic rings in the crystal structures of hybrid polyoxometalates and Ru clusters

AU - Abramov, Pavel A.

AU - Novikov, Alexander S.

AU - Sokolov, Maxim N.

N1 - Publisher Copyright: © The Royal Society of Chemistry 2021.

PY - 2021/9/28

Y1 - 2021/9/28

N2 - This work reports analysis of the π-π interactions between {(arene)Ru}2+and related fragments {Cp*M}2+(Cp* = C5(CH3)5−; M = Rh, Ir) grafted on polyoxometalates (POMs). Ru clusters bearing {(arene)Ru}2+groups are also included in the analysis. Considering the π-π interactions as structural vectors results in coordination networks of different types including dimers, chains or even 3D frameworks. The later structural organization suggests the use of such compounds as πOF materials. Quantum chemical calculations together with QTAIM analysis reveal that these π-π interactions are attractive and weak (estimated strength for each individual C⋯C contact does not exceed 1 kcal mol−1). In the case of layered Na4[{Cp*Ir}2Nb6O19]·22H2O, bond critical points (3, −1) for C⋯C contacts responsible for π-π interactions are not found at all, thus defining this as a kind of graphite type structure.

AB - This work reports analysis of the π-π interactions between {(arene)Ru}2+and related fragments {Cp*M}2+(Cp* = C5(CH3)5−; M = Rh, Ir) grafted on polyoxometalates (POMs). Ru clusters bearing {(arene)Ru}2+groups are also included in the analysis. Considering the π-π interactions as structural vectors results in coordination networks of different types including dimers, chains or even 3D frameworks. The later structural organization suggests the use of such compounds as πOF materials. Quantum chemical calculations together with QTAIM analysis reveal that these π-π interactions are attractive and weak (estimated strength for each individual C⋯C contact does not exceed 1 kcal mol−1). In the case of layered Na4[{Cp*Ir}2Nb6O19]·22H2O, bond critical points (3, −1) for C⋯C contacts responsible for π-π interactions are not found at all, thus defining this as a kind of graphite type structure.

KW - PI-PI INTERACTION

KW - ZETA BASIS-SETS

KW - MOLECULAR-STRUCTURE

KW - AB-INITIO

KW - COMPLEXES

KW - STACKING

KW - BENZENE

KW - DFT

KW - HYDROGENATION

KW - COORDINATION

UR - http://www.scopus.com/inward/record.url?scp=85115720813&partnerID=8YFLogxK

U2 - 10.1039/d1ce00716e

DO - 10.1039/d1ce00716e

M3 - Article

AN - SCOPUS:85115720813

VL - 23

SP - 6409

EP - 6417

JO - CrystEngComm

JF - CrystEngComm

SN - 1466-8033

IS - 36

ER -

ID: 86149757