An intriguing NO2⋯π and CN⋯π interactions in [1-(4′-nitrobenzyl)pyrazinium][Ni(mnt)2]: Crystal structure, magnetic property and DFT calculation

Zheng Fang Tian; Hai Bao Duan; Hong Zhou; Xiao Ming Ren; Hui Zhang; Qing Jin Meng

doi:10.1016/j.inoche.2008.11.031

An intriguing NO₂⋯π and CN⋯π interactions in [1-(4′-nitrobenzyl)pyrazinium][Ni(mnt)₂]: Crystal structure, magnetic property and DFT calculation

Zheng Fang Tian, Hai Bao Duan, Hong Zhou, Xiao Ming Ren, Hui Zhang, Qing Jin Meng

School of Chemistry and Moleculai Engineering

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

9 Scopus citations

Abstract

A charge-transfer compound, [NO₂BzPz][Ni(mnt)₂] (NO₂BzPz⁺ = 1-(4′-nitrobenzyl)pyrazinium and mnt^2- = maleonitriledithiolate), has been structurally characterized, which shows rare noncovalently intermolecular interactions between lone-pair electron and electron-deficient pyrazine rings (NO₂⋯π and CN⋯π), theoretical analysis reveals that such intermolecular interactions can be attributed to Coulomb interaction. The paramagnetic [Ni(mnt)₂]^- anions in [NO₂BzPz][Ni(mnt)₂] form a dimerized stack and strong antiferromagnetic coupling interaction is observed in such a spin dimer which lead to weak paramagnetic feature in this compound.

Original language	English
Pages (from-to)	148-150
Number of pages	3
Journal	Inorganic Chemistry Communications
Volume	12
Issue number	2
DOIs	https://doi.org/10.1016/j.inoche.2008.11.031
State	Published - Feb 2009

Keywords

Bis(maleonitriledithiolato)nickelate monoanion
Crystal structure
DFT calculation
Lone-pair⋯π interaction
Magnetic property

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10.1016/j.inoche.2008.11.031

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title = "An intriguing NO2⋯π and CN⋯π interactions in [1-(4′-nitrobenzyl)pyrazinium][Ni(mnt)2]: Crystal structure, magnetic property and DFT calculation",

abstract = "A charge-transfer compound, [NO2BzPz][Ni(mnt)2] (NO2BzPz+ = 1-(4′-nitrobenzyl)pyrazinium and mnt2- = maleonitriledithiolate), has been structurally characterized, which shows rare noncovalently intermolecular interactions between lone-pair electron and electron-deficient pyrazine rings (NO2⋯π and CN⋯π), theoretical analysis reveals that such intermolecular interactions can be attributed to Coulomb interaction. The paramagnetic [Ni(mnt)2]- anions in [NO2BzPz][Ni(mnt)2] form a dimerized stack and strong antiferromagnetic coupling interaction is observed in such a spin dimer which lead to weak paramagnetic feature in this compound.",

keywords = "Bis(maleonitriledithiolato)nickelate monoanion, Crystal structure, DFT calculation, Lone-pair⋯π interaction, Magnetic property",

author = "Tian, {Zheng Fang} and Duan, {Hai Bao} and Hong Zhou and Ren, {Xiao Ming} and Hui Zhang and Meng, {Qing Jin}",

year = "2009",

month = feb,

doi = "10.1016/j.inoche.2008.11.031",

language = "英语",

volume = "12",

pages = "148--150",

journal = "Inorganic Chemistry Communications",

issn = "1387-7003",

publisher = "Elsevier B.V.",

number = "2",

}

TY - JOUR

T1 - An intriguing NO2⋯π and CN⋯π interactions in [1-(4′-nitrobenzyl)pyrazinium][Ni(mnt)2]

T2 - Crystal structure, magnetic property and DFT calculation

AU - Tian, Zheng Fang

AU - Duan, Hai Bao

AU - Zhou, Hong

AU - Ren, Xiao Ming

AU - Zhang, Hui

AU - Meng, Qing Jin

PY - 2009/2

Y1 - 2009/2

N2 - A charge-transfer compound, [NO2BzPz][Ni(mnt)2] (NO2BzPz+ = 1-(4′-nitrobenzyl)pyrazinium and mnt2- = maleonitriledithiolate), has been structurally characterized, which shows rare noncovalently intermolecular interactions between lone-pair electron and electron-deficient pyrazine rings (NO2⋯π and CN⋯π), theoretical analysis reveals that such intermolecular interactions can be attributed to Coulomb interaction. The paramagnetic [Ni(mnt)2]- anions in [NO2BzPz][Ni(mnt)2] form a dimerized stack and strong antiferromagnetic coupling interaction is observed in such a spin dimer which lead to weak paramagnetic feature in this compound.

AB - A charge-transfer compound, [NO2BzPz][Ni(mnt)2] (NO2BzPz+ = 1-(4′-nitrobenzyl)pyrazinium and mnt2- = maleonitriledithiolate), has been structurally characterized, which shows rare noncovalently intermolecular interactions between lone-pair electron and electron-deficient pyrazine rings (NO2⋯π and CN⋯π), theoretical analysis reveals that such intermolecular interactions can be attributed to Coulomb interaction. The paramagnetic [Ni(mnt)2]- anions in [NO2BzPz][Ni(mnt)2] form a dimerized stack and strong antiferromagnetic coupling interaction is observed in such a spin dimer which lead to weak paramagnetic feature in this compound.

KW - Bis(maleonitriledithiolato)nickelate monoanion

KW - Crystal structure

KW - DFT calculation

KW - Lone-pair⋯π interaction

KW - Magnetic property

UR - http://www.scopus.com/inward/record.url?scp=58749089985&partnerID=8YFLogxK

U2 - 10.1016/j.inoche.2008.11.031

DO - 10.1016/j.inoche.2008.11.031

M3 - 文章

AN - SCOPUS:58749089985

SN - 1387-7003

VL - 12

SP - 148

EP - 150

JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

IS - 2

ER -

An intriguing NO₂⋯π and CN⋯π interactions in [1-(4′-nitrobenzyl)pyrazinium][Ni(mnt)₂]: Crystal structure, magnetic property and DFT calculation

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Keywords

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