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

化学与分子工程学院

科研成果: 期刊稿件 › 文章 › 同行评审

9 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	148-150
页数	3
期刊	Inorganic Chemistry Communications
卷	12
期	2
DOI	https://doi.org/10.1016/j.inoche.2008.11.031
出版状态	已出版 - 2月 2009

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