Interatomic interactions in M2(C8H4O4)2C6H12N2 (M = Zn, Cu, Co, Ni) metal-organic framework polymers: X-ray photoelectron spectroscopy, QTAIM and ELF study

S. G. Kozlova; M. R. Ryzhikov; D. G. Samsonenko; A. V. Kalinkin

doi:10.1016/j.molstruc.2017.08.077

Interatomic interactions in M₂(C₈H₄O₄)₂C₆H₁₂N₂ (M = Zn, Cu, Co, Ni) metal-organic framework polymers: X-ray photoelectron spectroscopy, QTAIM and ELF study

S. G. Kozlova, M. R. Ryzhikov, D. G. Samsonenko, A. V. Kalinkin

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

6 Цитирования (Scopus)

Аннотация

Interatomic interactions in M₂(C₈H₄O₄)₂C₆H₁₂N₂ (M = Co, Ni, Cu, Zn) metal-organic framework polymers have been studied with the methods of quantum chemistry and X-ray photoelectron spectroscopy. Interactions of C₆H₁₂N₂ molecules and C₈H₄O₄ ²⁻ anions with metal atoms are shown to be of closed-shell type. C₆H₁₂N₂ molecules are positively charged, the value of the charge slightly depends on the type of the metal atoms. M[sbnd]M interactions are described as “intermediate interactions” with some covalence contribution which reaches maximum for the interactions between cobalt atoms. The obtained quantum-chemical data agree with those obtained from photoelectron spectroscopy measurements.

Язык оригинала	английский
Страницы (с-по)	268-273
Число страниц	6
Журнал	Journal of Molecular Structure
Том	1150
DOI	https://doi.org/10.1016/j.molstruc.2017.08.077
Состояние	Опубликовано - 15 дек 2017

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10.1016/j.molstruc.2017.08.077

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@article{cc244acf56c647f0a464eb9a49567156,

title = "Interatomic interactions in M2(C8H4O4)2C6H12N2 (M = Zn, Cu, Co, Ni) metal-organic framework polymers: X-ray photoelectron spectroscopy, QTAIM and ELF study",

abstract = "Interatomic interactions in M2(C8H4O4)2C6H12N2 (M = Co, Ni, Cu, Zn) metal-organic framework polymers have been studied with the methods of quantum chemistry and X-ray photoelectron spectroscopy. Interactions of C6H12N2 molecules and C8H4O4 2− anions with metal atoms are shown to be of closed-shell type. C6H12N2 molecules are positively charged, the value of the charge slightly depends on the type of the metal atoms. M[sbnd]M interactions are described as “intermediate interactions” with some covalence contribution which reaches maximum for the interactions between cobalt atoms. The obtained quantum-chemical data agree with those obtained from photoelectron spectroscopy measurements.",

keywords = "Electron Localization Function, MOF, QTAIM, X-ray photoelectron spectra, DESIGN, ENERGY, COORDINATION POLYMER, APPROXIMATION, PHASE-TRANSITIONS, COPPER, ELECTRON LOCALIZATION, INTEGRATION, EXCHANGE",

author = "Kozlova, {S. G.} and Ryzhikov, {M. R.} and Samsonenko, {D. G.} and Kalinkin, {A. V.}",

year = "2017",

month = dec,

day = "15",

doi = "10.1016/j.molstruc.2017.08.077",

language = "English",

volume = "1150",

pages = "268--273",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier",

}

Interatomic interactions in M₂(C₈H₄O₄)₂C₆H₁₂N₂ (M = Zn, Cu, Co, Ni) metal-organic framework polymers : X-ray photoelectron spectroscopy, QTAIM and ELF study. / Kozlova, S. G.; Ryzhikov, M. R.; Samsonenko, D. G.; Kalinkin, A. V.

В: Journal of Molecular Structure, Том 1150, 15.12.2017, стр. 268-273.

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

TY - JOUR

T1 - Interatomic interactions in M2(C8H4O4)2C6H12N2 (M = Zn, Cu, Co, Ni) metal-organic framework polymers

T2 - X-ray photoelectron spectroscopy, QTAIM and ELF study

AU - Kozlova, S. G.

AU - Ryzhikov, M. R.

AU - Samsonenko, D. G.

AU - Kalinkin, A. V.

PY - 2017/12/15

Y1 - 2017/12/15

N2 - Interatomic interactions in M2(C8H4O4)2C6H12N2 (M = Co, Ni, Cu, Zn) metal-organic framework polymers have been studied with the methods of quantum chemistry and X-ray photoelectron spectroscopy. Interactions of C6H12N2 molecules and C8H4O4 2− anions with metal atoms are shown to be of closed-shell type. C6H12N2 molecules are positively charged, the value of the charge slightly depends on the type of the metal atoms. M[sbnd]M interactions are described as “intermediate interactions” with some covalence contribution which reaches maximum for the interactions between cobalt atoms. The obtained quantum-chemical data agree with those obtained from photoelectron spectroscopy measurements.

AB - Interatomic interactions in M2(C8H4O4)2C6H12N2 (M = Co, Ni, Cu, Zn) metal-organic framework polymers have been studied with the methods of quantum chemistry and X-ray photoelectron spectroscopy. Interactions of C6H12N2 molecules and C8H4O4 2− anions with metal atoms are shown to be of closed-shell type. C6H12N2 molecules are positively charged, the value of the charge slightly depends on the type of the metal atoms. M[sbnd]M interactions are described as “intermediate interactions” with some covalence contribution which reaches maximum for the interactions between cobalt atoms. The obtained quantum-chemical data agree with those obtained from photoelectron spectroscopy measurements.

KW - Electron Localization Function

KW - MOF

KW - QTAIM

KW - X-ray photoelectron spectra

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KW - ENERGY

KW - COORDINATION POLYMER

KW - APPROXIMATION

KW - PHASE-TRANSITIONS

KW - COPPER

KW - ELECTRON LOCALIZATION

KW - INTEGRATION

KW - EXCHANGE

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JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

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